CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-355.100916
Energy at 298.15K	-355.122497
HF Energy	-355.100916
Nuclear repulsion energy	443.573188

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2982	67.86
2	A₁	3024	2922	60.98
3	A₁	3017	2916	217.45
4	A₁	3009	2907	2.20
5	A₁	3000	2899	0.84
6	A₁	2997	2896	1.49
7	A₁	1532	1480	16.33
8	A₁	1524	1472	0.86
9	A₁	1510	1459	0.05
10	A₁	1502	1451	0.00
11	A₁	1499	1448	0.00
12	A₁	1428	1380	3.21
13	A₁	1414	1366	0.78
14	A₁	1380	1334	0.07
15	A₁	1300	1256	0.00
16	A₁	1157	1118	0.70
17	A₁	1071	1035	0.54
18	A₁	1036	1001	0.36
19	A₁	1023	989	0.21
20	A₁	897	866	0.88
21	A₁	499	482	0.01
22	A₁	292	282	0.01
23	A₁	240	232	0.00
24	A₁	62	60	0.00
25	A₂	3083	2979	0.00
26	A₂	3050	2947	0.00
27	A₂	3029	2927	0.00
28	A₂	3014	2912	0.00
29	A₂	1518	1467	0.00
30	A₂	1360	1314	0.00
31	A₂	1342	1297	0.00
32	A₂	1320	1276	0.00
33	A₂	1238	1196	0.00
34	A₂	1058	1023	0.00
35	A₂	918	887	0.00
36	A₂	784	758	0.00
37	A₂	735	710	0.00
38	A₂	243	234	0.00
39	A₂	163	157	0.00
40	A₂	103	99	0.00
41	A₂	67	65	0.00
42	B₁	3083	2980	191.62
43	B₁	3060	2956	177.61
44	B₁	3040	2937	3.77
45	B₁	3019	2917	0.05
46	B₁	3012	2911	0.04
47	B₁	1518	1467	17.03
48	B₁	1357	1311	0.14
49	B₁	1346	1301	0.92
50	B₁	1281	1238	0.03
51	B₁	1211	1170	0.03
52	B₁	993	960	0.38
53	B₁	845	816	0.77
54	B₁	748	723	1.38
55	B₁	734	709	6.25
56	B₁	242	234	0.00
57	B₁	159	154	0.00
58	B₁	118	114	0.00
59	B₁	45	44	0.00
60	B₂	3086	2982	42.31
61	B₂	3024	2922	57.24
62	B₂	3014	2912	0.06
63	B₂	3002	2901	0.17
64	B₂	2997	2896	0.00
65	B₂	1529	1477	1.05
66	B₂	1517	1466	1.48
67	B₂	1504	1454	0.65
68	B₂	1498	1448	0.02
69	B₂	1428	1379	2.56
70	B₂	1412	1365	0.27
71	B₂	1405	1358	1.26
72	B₂	1343	1298	1.07
73	B₂	1254	1212	0.61
74	B₂	1113	1075	5.59
75	B₂	1068	1032	0.01
76	B₂	1061	1025	0.03
77	B₂	995	961	0.10
78	B₂	903	872	2.31
79	B₂	457	442	0.09
80	B₂	398	385	0.05
81	B₂	161	155	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60250.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 58219.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311G*

A	B	C
0.31245	0.01146	0.01126

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.359
C2	0.000	1.283	-0.479
C3	0.000	-1.283	-0.479
C4	0.000	2.565	0.360
C5	0.000	-2.565	0.360
C6	0.000	3.849	-0.477
C7	0.000	-3.849	-0.477
C8	0.000	5.124	0.370
C9	0.000	-5.124	0.370
H10	0.876	0.000	1.021
H11	-0.876	0.000	1.021
H12	0.876	1.283	-1.142
H13	-0.876	1.283	-1.142
H14	-0.876	-1.283	-1.142
H15	0.876	-1.283	-1.142
H16	0.876	2.566	1.022
H17	-0.876	2.566	1.022
H18	-0.876	-2.566	1.022
H19	0.876	-2.566	1.022
H20	-0.875	3.850	-1.139
H21	0.875	3.850	-1.139
H22	0.875	-3.850	-1.139
H23	-0.875	-3.850	-1.139
H24	0.000	6.022	-0.254
H25	-0.882	5.172	1.016
H26	0.882	5.172	1.016
H27	0.000	-6.022	-0.254
H28	0.882	-5.172	1.016
H29	-0.882	-5.172	1.016

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5324	1.5324	2.5649	2.5649	3.9386	3.9386	5.1236	5.1236	1.0980	1.0980	2.1599	2.1599	2.1599	2.1599	2.7909	2.7909	2.7909	2.7909	4.2225	4.2225	4.2225	4.2225	6.0527	5.2877	5.2877	6.0527	5.2877	5.2877
C2	1.5324		2.5655	1.5322	3.9381	2.5661	5.1316	3.9336	6.4624	2.1597	2.1597	1.0980	1.0980	2.7909	2.7909	2.1603	2.1603	4.2227	4.2227	2.7911	2.7911	5.2482	5.2482	4.7441	4.2593	4.2593	7.3078	6.6843	6.6843
C3	1.5324	2.5655		3.9381	1.5322	5.1316	2.5661	6.4624	3.9336	2.1597	2.1597	2.7909	2.7909	1.0980	1.0980	4.2227	4.2227	2.1603	2.1603	5.2482	5.2482	2.7911	2.7911	7.3078	6.6843	6.6843	4.7441	4.2593	4.2593
C4	2.5649	1.5322	3.9381		5.1299	1.5324	6.4681	2.5587	7.6885	2.7899	2.7899	2.1596	2.1596	4.2223	4.2223	1.0981	1.0981	5.2468	5.2468	2.1590	2.1590	6.6452	6.6452	3.5107	2.8296	2.8296	8.6084	7.8147	7.8147
C5	2.5649	3.9381	1.5322	5.1299		6.4681	1.5324	7.6885	2.5587	2.7899	2.7899	4.2223	4.2223	2.1596	2.1596	5.2468	5.2468	1.0981	1.0981	6.6452	6.6452	2.1590	2.1590	8.6084	7.8147	7.8147	3.5107	2.8296	2.8296
C6	3.9386	2.5661	5.1316	1.5324	6.4681		7.6977	1.5305	9.0123	4.2220	4.2220	2.7914	2.7914	5.2483	5.2483	2.1590	2.1590	6.6453	6.6453	1.0971	1.0971	7.7764	7.7764	2.1841	2.1816	2.1816	9.8729	9.1861	9.1861
C7	3.9386	5.1316	2.5661	6.4681	1.5324	7.6977		9.0123	1.5305	4.2220	4.2220	5.2483	5.2483	2.7914	2.7914	6.6453	6.6453	2.1590	2.1590	7.7764	7.7764	1.0971	1.0971	9.8729	9.1861	9.1861	2.1841	2.1816	2.1816
C8	5.1236	3.9336	6.4624	2.5587	7.6885	1.5305	9.0123		10.2472	5.2385	5.2385	4.2192	4.2192	6.6406	6.6406	2.7813	2.7813	7.7663	7.7663	2.1597	2.1597	9.1413	9.1413	1.0937	1.0947	1.0947	11.1626	10.3535	10.3535
C9	5.1236	6.4624	3.9336	7.6885	2.5587	9.0123	1.5305	10.2472		5.2385	5.2385	6.6406	6.6406	4.2192	4.2192	7.7663	7.7663	2.7813	2.7813	9.1413	9.1413	2.1597	2.1597	11.1626	10.3535	10.3535	1.0937	1.0947	1.0947
H10	1.0980	2.1597	2.1597	2.7899	2.7899	4.2220	4.2220	5.2385	5.2385		1.7515	2.5149	3.0647	3.0647	2.5149	2.5656	3.1064	3.1064	2.5656	4.7489	4.4142	4.4142	4.7489	6.2172	5.4626	5.1720	6.2172	5.1720	5.4626
H11	1.0980	2.1597	2.1597	2.7899	2.7899	4.2220	4.2220	5.2385	5.2385	1.7515		3.0647	2.5149	2.5149	3.0647	3.1064	2.5656	2.5656	3.1064	4.4142	4.7489	4.7489	4.4142	6.2172	5.1720	5.4626	6.2172	5.4626	5.1720
H12	2.1599	1.0980	2.7909	2.1596	4.2223	2.7914	5.2483	4.2192	6.6406	2.5149	3.0647		1.7516	3.1069	2.5661	2.5153	3.0651	4.7499	4.4152	3.1072	2.5667	5.1328	5.4233	4.8998	4.7824	4.4476	7.4102	6.8062	7.0296
H13	2.1599	1.0980	2.7909	2.1596	4.2223	2.7914	5.2483	4.2192	6.6406	3.0647	2.5149	1.7516		2.5661	3.1069	3.0651	2.5153	4.4152	4.7499	2.5667	3.1072	5.4233	5.1328	4.8998	4.4476	4.7824	7.4102	7.0296	6.8062
H14	2.1599	2.7909	1.0980	4.2223	2.1596	5.2483	2.7914	6.6406	4.2192	3.0647	2.5149	3.1069	2.5661		1.7516	4.7499	4.4152	2.5153	3.0651	5.1328	5.4233	3.1072	2.5667	7.4102	6.8062	7.0296	4.8998	4.7824	4.4476
H15	2.1599	2.7909	1.0980	4.2223	2.1596	5.2483	2.7914	6.6406	4.2192	2.5149	3.0647	2.5661	3.1069	1.7516		4.4152	4.7499	3.0651	2.5153	5.4233	5.1328	2.5667	3.1072	7.4102	7.0296	6.8062	4.8998	4.4476	4.7824
H16	2.7909	2.1603	4.2227	1.0981	5.2468	2.1590	6.6453	2.7813	7.7663	2.5656	3.1064	2.5153	3.0651	4.7499	4.4152		1.7515	5.4219	5.1312	3.0633	2.5134	6.7694	6.9922	3.7868	3.1438	2.6064	8.7256	7.7376	7.9348
H17	2.7909	2.1603	4.2227	1.0981	5.2468	2.1590	6.6453	2.7813	7.7663	3.1064	2.5656	3.0651	2.5153	4.4152	4.7499	1.7515		5.1312	5.4219	2.5134	3.0633	6.9922	6.7694	3.7868	2.6064	3.1438	8.7256	7.9348	7.7376
H18	2.7909	4.2227	2.1603	5.2468	1.0981	6.6453	2.1590	7.7663	2.7813	3.1064	2.5656	4.7499	4.4152	2.5153	3.0651	5.4219	5.1312		1.7515	6.7694	6.9922	3.0633	2.5134	8.7256	7.7376	7.9348	3.7868	3.1438	2.6064
H19	2.7909	4.2227	2.1603	5.2468	1.0981	6.6453	2.1590	7.7663	2.7813	2.5656	3.1064	4.4152	4.7499	3.0651	2.5153	5.1312	5.4219	1.7515		6.9922	6.7694	2.5134	3.0633	8.7256	7.9348	7.7376	3.7868	2.6064	3.1438
H20	4.2225	2.7911	5.2482	2.1590	6.6452	1.0971	7.7764	2.1597	9.1413	4.7489	4.4142	3.1072	2.5667	5.1328	5.4233	3.0633	2.5134	6.7694	6.9922		1.7506	7.8960	7.6995	2.5029	2.5283	3.0790	9.9494	9.4406	9.2756
H21	4.2225	2.7911	5.2482	2.1590	6.6452	1.0971	7.7764	2.1597	9.1413	4.4142	4.7489	2.5667	3.1072	5.4233	5.1328	2.5134	3.0633	6.9922	6.7694	1.7506		7.6995	7.8960	2.5029	3.0790	2.5283	9.9494	9.2756	9.4406
H22	4.2225	5.2482	2.7911	6.6452	2.1590	7.7764	1.0971	9.1413	2.1597	4.4142	4.7489	5.1328	5.4233	3.1072	2.5667	6.7694	6.9922	3.0633	2.5134	7.8960	7.6995		1.7506	9.9494	9.4406	9.2756	2.5029	2.5283	3.0790
H23	4.2225	5.2482	2.7911	6.6452	2.1590	7.7764	1.0971	9.1413	2.1597	4.7489	4.4142	5.4233	5.1328	2.5667	3.1072	6.9922	6.7694	2.5134	3.0633	7.6995	7.8960	1.7506		9.9494	9.2756	9.4406	2.5029	3.0790	2.5283
H24	6.0527	4.7441	7.3078	3.5107	8.6084	2.1841	9.8729	1.0937	11.1626	6.2172	6.2172	4.8998	4.8998	7.4102	7.4102	3.7868	3.7868	8.7256	8.7256	2.5029	2.5029	9.9494	9.9494		1.7648	1.7648	12.0431	11.3000	11.3000
H25	5.2877	4.2593	6.6843	2.8296	7.8147	2.1816	9.1861	1.0947	10.3535	5.4626	5.1720	4.7824	4.4476	6.8062	7.0296	3.1438	2.6064	7.7376	7.9348	2.5283	3.0790	9.4406	9.2756	1.7648		1.7642	11.3000	10.4934	10.3441
H26	5.2877	4.2593	6.6843	2.8296	7.8147	2.1816	9.1861	1.0947	10.3535	5.1720	5.4626	4.4476	4.7824	7.0296	6.8062	2.6064	3.1438	7.9348	7.7376	3.0790	2.5283	9.2756	9.4406	1.7648	1.7642		11.3000	10.3441	10.4934
H27	6.0527	7.3078	4.7441	8.6084	3.5107	9.8729	2.1841	11.1626	1.0937	6.2172	6.2172	7.4102	7.4102	4.8998	4.8998	8.7256	8.7256	3.7868	3.7868	9.9494	9.9494	2.5029	2.5029	12.0431	11.3000	11.3000		1.7648	1.7648
H28	5.2877	6.6843	4.2593	7.8147	2.8296	9.1861	2.1816	10.3535	1.0947	5.1720	5.4626	6.8062	7.0296	4.7824	4.4476	7.7376	7.9348	3.1438	2.6064	9.4406	9.2756	2.5283	3.0790	11.3000	10.4934	10.3441	1.7648		1.7642
H29	5.2877	6.6843	4.2593	7.8147	2.8296	9.1861	2.1816	10.3535	1.0947	5.4626	5.1720	7.0296	6.8062	4.4476	4.7824	7.9348	7.7376	2.6064	3.1438	9.2756	9.4406	3.0790	2.5283	11.3000	10.3441	10.4934	1.7648	1.7642

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.637	C1	C2	H12	109.280
C1	C2	H13	109.280	C1	C3	C5	113.637
C1	C3	H14	109.280	C1	C3	H15	109.280
C2	C1	C3	113.667	C2	C1	H10	109.269
C2	C1	H11	109.269	C2	C4	C6	113.715
C2	C4	H16	109.320	C2	C4	H17	109.320
C3	C1	H10	109.269	C3	C1	H11	109.269
C3	C5	C7	113.715	C3	C5	H18	109.320
C3	C5	H19	109.320	C4	C2	H12	109.270
C4	C2	H13	109.270	C4	C6	C8	113.307
C4	C6	H20	109.259	C4	C6	H21	109.259
C5	C3	H14	109.270	C5	C3	H15	109.270
C5	C7	C9	113.307	C5	C7	H22	109.259
C5	C7	H23	109.259	C6	C4	H16	109.201
C6	C4	H17	109.201	C6	C8	H24	111.584
C6	C8	H25	111.325	C6	C8	H26	111.325
C7	C5	H14	96.766	C7	C5	H15	96.766
C7	C9	H27	111.584	C7	C9	H28	111.325
C7	C9	H29	111.325	C8	C6	H20	109.450
C8	C6	H21	109.450	C9	C7	H22	109.450
C9	C7	H23	109.450	H10	C1	H11	105.798
H12	C2	H13	105.808	H14	C3	H15	105.808
H16	C4	H17	105.781	H18	C5	H19	105.781
H20	C6	H21	105.845	H22	C7	H23	105.845
H24	C8	H25	107.505	H24	C8	H26	107.505
H25	C8	H26	107.380	H27	C9	H28	107.505
H27	C9	H29	107.505	H28	C9	H29	107.380

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	C	-0.390
3	C	-0.390
4	C	-0.389
5	C	-0.389
6	C	-0.392
7	C	-0.392
8	C	-0.612
9	C	-0.612
10	H	0.196
11	H	0.196
12	H	0.195
13	H	0.195
14	H	0.195
15	H	0.195
16	H	0.194
17	H	0.194
18	H	0.194
19	H	0.194
20	H	0.197
21	H	0.197
22	H	0.197
23	H	0.197
24	H	0.206
25	H	0.202
26	H	0.202
27	H	0.206
28	H	0.202
29	H	0.202

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.084	0.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-61.358	0.000	0.000
y	0.000	-64.667	0.000
z	0.000	0.000	-63.614

Traceless
	x	y	z
x	2.783	0.000	0.000
y	0.000	-2.181	0.000
z	0.000	0.000	-0.602

Polar
3z²-r²	-1.204
x²-y²	3.309
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.374	0.000	0.000
y	0.000	19.722	0.000
z	0.000	0.000	14.145

<r²> (average value of r²) Å²

<r²>	946.895
(<r²>)^1/2	30.772

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B3LYP/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)