CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-353.110246
Energy at 298.15K	-353.131985
HF Energy	-353.110246
Nuclear repulsion energy	441.891587

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	3000	46.16
2	A₁	3046	2939	155.79
3	A₁	3044	2937	25.17
4	A₁	3037	2931	1.17
5	A₁	3027	2921	0.52
6	A₁	3026	2920	0.34
7	A₁	1575	1520	15.52
8	A₁	1569	1514	0.19
9	A₁	1556	1502	0.13
10	A₁	1548	1494	0.01
11	A₁	1545	1490	0.02
12	A₁	1463	1411	4.34
13	A₁	1408	1359	0.61
14	A₁	1399	1350	0.55
15	A₁	1335	1288	0.01
16	A₁	1163	1122	1.53
17	A₁	1055	1018	0.42
18	A₁	1022	986	0.73
19	A₁	1012	976	0.00
20	A₁	892	861	1.08
21	A₁	505	487	0.07
22	A₁	295	284	0.07
23	A₁	240	231	0.01
24	A₁	63	61	0.01
25	A₂	3111	3002	0.00
26	A₂	3085	2977	0.00
27	A₂	3063	2956	0.00
28	A₂	3047	2940	0.00
29	A₂	1568	1513	0.00
30	A₂	1385	1336	0.00
31	A₂	1368	1320	0.00
32	A₂	1349	1302	0.00
33	A₂	1266	1221	0.00
34	A₂	1096	1057	0.00
35	A₂	945	912	0.00
36	A₂	805	777	0.00
37	A₂	752	726	0.00
38	A₂	247	239	0.00
39	A₂	169	163	0.00
40	A₂	104	100	0.00
41	A₂	73	71	0.00
42	B₁	3112	3002	168.00
43	B₁	3096	2987	71.30
44	B₁	3074	2966	1.54
45	B₁	3054	2946	0.01
46	B₁	3045	2938	0.01
47	B₁	1568	1513	16.02
48	B₁	1381	1332	0.10
49	B₁	1373	1325	0.62
50	B₁	1311	1265	0.01
51	B₁	1233	1190	0.26
52	B₁	1025	989	0.99
53	B₁	868	837	1.59
54	B₁	767	740	2.31
55	B₁	749	723	10.48
56	B₁	247	239	0.00
57	B₁	162	156	0.00
58	B₁	126	121	0.00
59	B₁	46	45	0.00
60	B₂	3109	3000	30.80
61	B₂	3045	2938	36.74
62	B₂	3042	2935	3.44
63	B₂	3031	2925	0.25
64	B₂	3025	2919	0.01
65	B₂	1574	1519	1.82
66	B₂	1563	1508	1.22
67	B₂	1550	1496	0.34
68	B₂	1544	1490	0.00
69	B₂	1463	1411	3.71
70	B₂	1411	1361	1.08
71	B₂	1399	1349	0.46
72	B₂	1372	1324	0.65
73	B₂	1291	1245	0.52
74	B₂	1128	1089	15.67
75	B₂	1050	1014	0.01
76	B₂	1041	1005	0.00
77	B₂	972	938	0.04
78	B₂	906	874	2.82
79	B₂	459	443	0.12
80	B₂	402	388	0.05
81	B₂	162	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61069.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 58925.8 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/3-21G

A	B	C
0.30602	0.01141	0.01121

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.364
C2	0.000	1.286	-0.491
C3	0.000	-1.286	-0.491
C4	0.000	2.572	0.365
C5	0.000	-2.572	0.365
C6	0.000	3.860	-0.488
C7	0.000	-3.860	-0.488
C8	0.000	5.136	0.381
C9	0.000	-5.136	0.381
H10	0.884	0.000	1.017
H11	-0.884	0.000	1.017
H12	0.884	1.287	-1.143
H13	-0.884	1.287	-1.143
H14	-0.884	-1.287	-1.143
H15	0.884	-1.287	-1.143
H16	0.884	2.572	1.018
H17	-0.884	2.572	1.018
H18	-0.884	-2.572	1.018
H19	0.884	-2.572	1.018
H20	-0.883	3.858	-1.140
H21	0.883	3.858	-1.140
H22	0.883	-3.858	-1.140
H23	-0.883	-3.858	-1.140
H24	0.000	6.039	-0.240
H25	-0.887	5.163	1.025
H26	0.887	5.163	1.025
H27	0.000	-6.039	-0.240
H28	0.887	-5.163	1.025
H29	-0.887	-5.163	1.025

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		1.5447	1.5447	2.5720	2.5720	3.9528	3.9528	5.1363	5.1363	1.0990	1.0990	2.1703	2.1703	2.1703	2.1703	2.7975	2.7975	2.7975	2.7975	4.2343	4.2343	4.2343	4.2343	6.0689	5.2799	5.2799	6.0689	5.2799	5.2799
C2	1.5447		2.5729	1.5445	3.9523	2.5735	5.1464	3.9473	6.4816	2.1702	2.1702	1.0990	1.0990	2.7980	2.7980	2.1707	2.1707	4.2365	4.2365	2.7958	2.7958	5.2603	5.2603	4.7589	4.2555	4.2555	7.3294	6.6840	6.6840
C3	1.5447	2.5729		3.9523	1.5445	5.1464	2.5735	6.4816	3.9473	2.1702	2.1702	2.7980	2.7980	1.0990	1.0990	4.2365	4.2365	2.1707	2.1707	5.2603	5.2603	2.7958	2.7958	7.3294	6.6840	6.6840	4.7589	4.2555	4.2555
C4	2.5720	1.5445	3.9523		5.1441	1.5447	6.4883	2.5643	7.7083	2.7968	2.7968	2.1703	2.1703	4.2364	4.2364	1.0991	1.0991	5.2604	5.2604	2.1681	2.1681	6.6630	6.6630	3.5191	2.8167	2.8167	8.6320	7.8134	7.8134
C5	2.5720	3.9523	1.5445	5.1441		6.4883	1.5447	7.7083	2.5643	2.7968	2.7968	4.2364	4.2364	2.1703	2.1703	5.2604	5.2604	1.0991	1.0991	6.6630	6.6630	2.1681	2.1681	8.6320	7.8134	7.8134	3.5191	2.8167	2.8167
C6	3.9528	2.5735	5.1464	1.5447	6.4883		7.7199	1.5439	9.0381	4.2361	4.2361	2.7989	2.7989	5.2630	5.2630	2.1696	2.1696	6.6650	6.6650	1.0982	1.0982	7.7960	7.7960	2.1928	2.1844	2.1844	9.9018	9.1915	9.1915
C7	3.9528	5.1464	2.5735	6.4883	1.5447	7.7199		9.0381	1.5439	4.2361	4.2361	5.2630	5.2630	2.7989	2.7989	6.6650	6.6650	2.1696	2.1696	7.7960	7.7960	1.0982	1.0982	9.9018	9.1915	9.1915	2.1928	2.1844	2.1844
C8	5.1363	3.9473	6.4816	2.5643	7.7083	1.5439	9.0381		10.2725	5.2504	5.2504	4.2339	4.2339	6.6603	6.6603	2.7860	2.7860	7.7851	7.7851	2.1742	2.1742	9.1650	9.1650	1.0957	1.0964	1.0964	11.1922	10.3572	10.3572
C9	5.1363	6.4816	3.9473	7.7083	2.5643	9.0381	1.5439	10.2725		5.2504	5.2504	6.6603	6.6603	4.2339	4.2339	7.7851	7.7851	2.7860	2.7860	9.1650	9.1650	2.1742	2.1742	11.1922	10.3572	10.3572	1.0957	1.0964	1.0964
H10	1.0990	2.1702	2.1702	2.7968	2.7968	4.2361	4.2361	5.2504	5.2504		1.7686	2.5143	3.0740	3.0740	2.5143	2.5722	3.1215	3.1215	2.5722	4.7606	4.4202	4.4202	4.7606	6.2312	5.4583	5.1628	6.2312	5.1628	5.4583
H11	1.0990	2.1702	2.1702	2.7968	2.7968	4.2361	4.2361	5.2504	5.2504	1.7686		3.0740	2.5143	2.5143	3.0740	3.1215	2.5722	2.5722	3.1215	4.4202	4.7606	4.7606	4.4202	6.2312	5.1628	5.4583	6.2312	5.4583	5.1628
H12	2.1703	1.0990	2.7980	2.1703	4.2364	2.7989	5.2630	4.2339	6.6603	2.5143	3.0740		1.7687	3.1225	2.5733	2.5149	3.0745	4.7635	4.4230	3.1207	2.5717	5.1450	5.4402	4.9173	4.7815	4.4412	7.4336	6.8040	7.0309
H13	2.1703	1.0990	2.7980	2.1703	4.2364	2.7989	5.2630	4.2339	6.6603	3.0740	2.5143	1.7687		2.5733	3.1225	3.0745	2.5149	4.4230	4.7635	2.5717	3.1207	5.4402	5.1450	4.9173	4.4412	4.7815	7.4336	7.0309	6.8040
H14	2.1703	2.7980	1.0990	4.2364	2.1703	5.2630	2.7989	6.6603	4.2339	3.0740	2.5143	3.1225	2.5733		1.7687	4.7635	4.4230	2.5149	3.0745	5.1450	5.4402	3.1207	2.5717	7.4336	6.8040	7.0309	4.9173	4.7815	4.4412
H15	2.1703	2.7980	1.0990	4.2364	2.1703	5.2630	2.7989	6.6603	4.2339	2.5143	3.0740	2.5733	3.1225	1.7687		4.4230	4.7635	3.0745	2.5149	5.4402	5.1450	2.5717	3.1207	7.4336	7.0309	6.8040	4.9173	4.4412	4.7815
H16	2.7975	2.1707	4.2365	1.0991	5.2604	2.1696	6.6650	2.7860	7.7851	2.5722	3.1215	2.5149	3.0745	4.7635	4.4230		1.7684	5.4399	5.1445	3.0718	2.5122	6.7830	7.0096	3.7923	3.1384	2.5905	8.7472	7.7350	7.9353
H17	2.7975	2.1707	4.2365	1.0991	5.2604	2.1696	6.6650	2.7860	7.7851	3.1215	2.5722	3.0745	2.5149	4.4230	4.7635	1.7684		5.1445	5.4399	2.5122	3.0718	7.0096	6.7830	3.7923	2.5905	3.1384	8.7472	7.9353	7.7350
H18	2.7975	4.2365	2.1707	5.2604	1.0991	6.6650	2.1696	7.7851	2.7860	3.1215	2.5722	4.7635	4.4230	2.5149	3.0745	5.4399	5.1445		1.7684	6.7830	7.0096	3.0718	2.5122	8.7472	7.7350	7.9353	3.7923	3.1384	2.5905
H19	2.7975	4.2365	2.1707	5.2604	1.0991	6.6650	2.1696	7.7851	2.7860	2.5722	3.1215	4.4230	4.7635	3.0745	2.5149	5.1445	5.4399	1.7684		7.0096	6.7830	2.5122	3.0718	8.7472	7.9353	7.7350	3.7923	2.5905	3.1384
H20	4.2343	2.7958	5.2603	2.1681	6.6630	1.0982	7.7960	2.1742	9.1650	4.7606	4.4202	3.1207	2.5717	5.1450	5.4402	3.0718	2.5122	6.7830	7.0096		1.7670	7.9164	7.7167	2.5187	2.5271	3.0858	9.9771	9.4446	9.2771
H21	4.2343	2.7958	5.2603	2.1681	6.6630	1.0982	7.7960	2.1742	9.1650	4.4202	4.7606	2.5717	3.1207	5.4402	5.1450	2.5122	3.0718	7.0096	6.7830	1.7670		7.7167	7.9164	2.5187	3.0858	2.5271	9.9771	9.2771	9.4446
H22	4.2343	5.2603	2.7958	6.6630	2.1681	7.7960	1.0982	9.1650	2.1742	4.4202	4.7606	5.1450	5.4402	3.1207	2.5717	6.7830	7.0096	3.0718	2.5122	7.9164	7.7167		1.7670	9.9771	9.4446	9.2771	2.5187	2.5271	3.0858
H23	4.2343	5.2603	2.7958	6.6630	2.1681	7.7960	1.0982	9.1650	2.1742	4.7606	4.4202	5.4402	5.1450	2.5717	3.1207	7.0096	6.7830	2.5122	3.0718	7.7167	7.9164	1.7670		9.9771	9.2771	9.4446	2.5187	3.0858	2.5271
H24	6.0689	4.7589	7.3294	3.5191	8.6320	2.1928	9.9018	1.0957	11.1922	6.2312	6.2312	4.9173	4.9173	7.4336	7.4336	3.7923	3.7923	8.7472	8.7472	2.5187	2.5187	9.9771	9.9771		1.7761	1.7761	12.0774	11.3075	11.3075
H25	5.2799	4.2555	6.6840	2.8167	7.8134	2.1844	9.1915	1.0964	10.3572	5.4583	5.1628	4.7815	4.4412	6.8040	7.0309	3.1384	2.5905	7.7350	7.9353	2.5271	3.0858	9.4446	9.2771	1.7761		1.7748	11.3075	10.4769	10.3255
H26	5.2799	4.2555	6.6840	2.8167	7.8134	2.1844	9.1915	1.0964	10.3572	5.1628	5.4583	4.4412	4.7815	7.0309	6.8040	2.5905	3.1384	7.9353	7.7350	3.0858	2.5271	9.2771	9.4446	1.7761	1.7748		11.3075	10.3255	10.4769
H27	6.0689	7.3294	4.7589	8.6320	3.5191	9.9018	2.1928	11.1922	1.0957	6.2312	6.2312	7.4336	7.4336	4.9173	4.9173	8.7472	8.7472	3.7923	3.7923	9.9771	9.9771	2.5187	2.5187	12.0774	11.3075	11.3075		1.7761	1.7761
H28	5.2799	6.6840	4.2555	7.8134	2.8167	9.1915	2.1844	10.3572	1.0964	5.1628	5.4583	6.8040	7.0309	4.7815	4.4412	7.7350	7.9353	3.1384	2.5905	9.4446	9.2771	2.5271	3.0858	11.3075	10.4769	10.3255	1.7761		1.7748
H29	5.2799	6.6840	4.2555	7.8134	2.8167	9.1915	2.1844	10.3572	1.0964	5.4583	5.1628	7.0309	6.8040	4.4412	4.7815	7.9353	7.7350	2.5905	3.1384	9.2771	9.4446	3.0858	2.5271	11.3075	10.3255	10.4769	1.7761	1.7748

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.731	C1	C2	H12	109.196
C1	C2	H13	109.196	C1	C3	C5	112.731
C1	C3	H14	109.196	C1	C3	H15	109.196
C2	C1	C3	112.782	C2	C1	H10	109.188
C2	C1	H11	109.188	C2	C4	C6	112.826
C2	C4	H16	109.230	C2	C4	H17	109.230
C3	C1	H10	109.188	C3	C1	H11	109.188
C3	C5	C7	112.826	C3	C5	H18	109.230
C3	C5	H19	109.230	C4	C2	H12	109.205
C4	C2	H13	109.205	C4	C6	C8	112.242
C4	C6	H20	109.070	C4	C6	H21	109.070
C5	C3	H14	109.205	C5	C3	H15	109.205
C5	C7	C9	112.242	C5	C7	H22	109.070
C5	C7	H23	109.070	C6	C4	H16	109.136
C6	C4	H17	109.136	C6	C8	H24	111.206
C6	C8	H25	110.498	C6	C8	H26	110.498
C7	C5	H14	96.315	C7	C5	H15	96.315
C7	C9	H27	111.206	C7	C9	H28	110.498
C7	C9	H29	110.498	C8	C6	H20	109.599
C8	C6	H21	109.599	C9	C7	H22	109.599
C9	C7	H23	109.599	H10	C1	H11	107.149
H12	C2	H13	107.153	H14	C3	H15	107.153
H16	C4	H17	107.121	H18	C5	H19	107.121
H20	C6	H21	107.124	H22	C7	H23	107.124
H24	C8	H25	108.232	H24	C8	H26	108.232
H25	C8	H26	108.073	H27	C9	H28	108.232
H27	C9	H29	108.232	H28	C9	H29	108.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.363
3	C	-0.363
4	C	-0.356
5	C	-0.356
6	C	-0.377
7	C	-0.377
8	C	-0.551
9	C	-0.551
10	H	0.182
11	H	0.182
12	H	0.181
13	H	0.181
14	H	0.181
15	H	0.181
16	H	0.181
17	H	0.181
18	H	0.181
19	H	0.181
20	H	0.184
21	H	0.184
22	H	0.184
23	H	0.184
24	H	0.185
25	H	0.185
26	H	0.185
27	H	0.185
28	H	0.185
29	H	0.185

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	-0.027	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.694	0.000	0.000
y	0.000	-62.492	0.000
z	0.000	0.000	-62.016

Traceless
	x	y	z
x	1.561	0.000	0.000
y	0.000	-1.137	0.000
z	0.000	0.000	-0.423

Polar
3z²-r²	-0.847
x²-y²	1.799
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	11.991	0.000	0.000
y	0.000	17.470	0.000
z	0.000	0.000	12.213

<r²> (average value of r²) Å²

<r²>	950.280
(<r²>)^1/2	30.827

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B3LYP/3-21G

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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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)