CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-355.084028
Energy at 298.15K	-355.105479
HF Energy	-355.084028
Nuclear repulsion energy	443.159791

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2991	60.82
2	A₁	3034	2921	32.91
3	A₁	3026	2913	236.34
4	A₁	3019	2906	27.25
5	A₁	3011	2898	0.83
6	A₁	3009	2896	2.46
7	A₁	1529	1472	9.07
8	A₁	1522	1465	0.28
9	A₁	1510	1453	0.07
10	A₁	1504	1447	0.00
11	A₁	1500	1444	0.01
12	A₁	1424	1371	2.43
13	A₁	1404	1351	0.60
14	A₁	1367	1316	0.21
15	A₁	1284	1236	0.01
16	A₁	1153	1110	0.53
17	A₁	1070	1030	0.58
18	A₁	1034	995	0.35
19	A₁	1017	979	0.14
20	A₁	893	860	0.71
21	A₁	484	465	0.01
22	A₁	281	270	0.00
23	A₁	237	228	0.00
24	A₁	59	57	0.00
25	A₂	3104	2988	0.00
26	A₂	3069	2954	0.00
27	A₂	3051	2936	0.00
28	A₂	3034	2920	0.00
29	A₂	1518	1461	0.00
30	A₂	1345	1294	0.00
31	A₂	1329	1279	0.00
32	A₂	1308	1259	0.00
33	A₂	1231	1185	0.00
34	A₂	1039	1000	0.00
35	A₂	902	868	0.00
36	A₂	772	743	0.00
37	A₂	726	699	0.00
38	A₂	242	233	0.00
39	A₂	161	155	0.00
40	A₂	100	97	0.00
41	A₂	69	67	0.00
42	B₁	3104	2988	155.77
43	B₁	3076	2961	194.35
44	B₁	3061	2946	2.41
45	B₁	3041	2927	0.16
46	B₁	3031	2917	0.04
47	B₁	1518	1461	14.44
48	B₁	1341	1291	0.17
49	B₁	1333	1283	1.17
50	B₁	1271	1223	0.12
51	B₁	1206	1161	0.00
52	B₁	976	939	0.29
53	B₁	830	799	0.61
54	B₁	738	710	1.04
55	B₁	724	697	4.46
56	B₁	241	232	0.00
57	B₁	157	151	0.00
58	B₁	119	114	0.00
59	B₁	44	43	0.00
60	B₂	3108	2991	43.59
61	B₂	3034	2920	66.75
62	B₂	3025	2911	0.10
63	B₂	3013	2900	0.07
64	B₂	3009	2896	0.00
65	B₂	1527	1470	1.04
66	B₂	1516	1459	0.98
67	B₂	1505	1448	0.56
68	B₂	1500	1443	0.02
69	B₂	1424	1371	0.81
70	B₂	1401	1349	0.15
71	B₂	1394	1342	1.71
72	B₂	1328	1278	2.20
73	B₂	1238	1191	3.43
74	B₂	1105	1063	3.61
75	B₂	1068	1028	0.01
76	B₂	1059	1020	0.04
77	B₂	994	957	0.15
78	B₂	896	863	2.39
79	B₂	446	429	0.11
80	B₂	385	371	0.06
81	B₂	153	148	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60206.8 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 57949.0 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 TPSSh/6-31+G**

A	B	C
0.31064	0.01146	0.01126

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.283	-0.482
C3	0.000	-1.283	-0.482
C4	0.000	2.566	0.362
C5	0.000	-2.566	0.362
C6	0.000	3.850	-0.480
C7	0.000	-3.850	-0.480
C8	0.000	5.125	0.372
C9	0.000	-5.125	0.372
H10	0.880	0.000	1.021
H11	-0.880	0.000	1.021
H12	0.880	1.283	-1.141
H13	-0.880	1.283	-1.141
H14	-0.880	-1.283	-1.141
H15	0.880	-1.283	-1.141
H16	0.880	2.566	1.022
H17	-0.880	2.566	1.022
H18	-0.880	-2.566	1.022
H19	0.880	-2.566	1.022
H20	-0.879	3.850	-1.139
H21	0.879	3.850	-1.139
H22	0.879	-3.850	-1.139
H23	-0.879	-3.850	-1.139
H24	0.000	6.024	-0.255
H25	-0.885	5.167	1.017
H26	0.885	5.167	1.017
H27	0.000	-6.024	-0.255
H28	0.885	-5.167	1.017
H29	-0.885	-5.167	1.017

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		1.5352	1.5352	2.5659	2.5659	3.9407	3.9407	5.1255	5.1255	1.0995	1.0995	2.1629	2.1629	2.1629	2.1629	2.7921	2.7921	2.7921	2.7921	4.2241	4.2241	4.2241	4.2241	6.0553	5.2834	5.2834	6.0553	5.2834	5.2834
C2	1.5352		2.5663	1.5351	3.9403	2.5667	5.1330	3.9359	6.4652	2.1628	2.1628	1.0995	1.0995	2.7922	2.7922	2.1633	2.1633	4.2251	4.2251	2.7914	2.7914	5.2489	5.2489	4.7461	4.2564	4.2564	7.3105	6.6812	6.6812
C3	1.5352	2.5663		3.9403	1.5351	5.1330	2.5667	6.4652	3.9359	2.1628	2.1628	2.7922	2.7922	1.0995	1.0995	4.2251	4.2251	2.1633	2.1633	5.2489	5.2489	2.7914	2.7914	7.3105	6.6812	6.6812	4.7461	4.2564	4.2564
C4	2.5659	1.5351	3.9403		5.1318	1.5352	6.4707	2.5596	7.6914	2.7914	2.7914	2.1628	2.1628	4.2249	4.2249	1.0996	1.0996	5.2487	5.2487	2.1615	2.1615	6.6471	6.6471	3.5125	2.8250	2.8250	8.6118	7.8112	7.8112
C5	2.5659	3.9403	1.5351	5.1318		6.4707	1.5352	7.6914	2.5596	2.7914	2.7914	4.2249	4.2249	2.1628	2.1628	5.2487	5.2487	1.0996	1.0996	6.6471	6.6471	2.1615	2.1615	8.6118	7.8112	7.8112	3.5125	2.8250	2.8250
C6	3.9407	2.5667	5.1330	1.5352	6.4707		7.6998	1.5336	9.0157	4.2246	4.2246	2.7926	2.7926	5.2499	5.2499	2.1623	2.1623	6.6480	6.6480	1.0986	1.0986	7.7776	7.7776	2.1855	2.1818	2.1818	9.8763	9.1834	9.1834
C7	3.9407	5.1330	2.5667	6.4707	1.5352	7.6998		9.0157	1.5336	4.2246	4.2246	5.2499	5.2499	2.7926	2.7926	6.6480	6.6480	2.1623	2.1623	7.7776	7.7776	1.0986	1.0986	9.8763	9.1834	9.1834	2.1855	2.1818	2.1818
C8	5.1255	3.9359	6.4652	2.5596	7.6914	1.5336	9.0157		10.2510	5.2408	5.2408	4.2219	4.2219	6.6435	6.6435	2.7831	2.7831	7.7692	7.7692	2.1636	2.1636	9.1438	9.1438	1.0953	1.0963	1.0963	11.1669	10.3509	10.3509
C9	5.1255	6.4652	3.9359	7.6914	2.5596	9.0157	1.5336	10.2510		5.2408	5.2408	6.6435	6.6435	4.2219	4.2219	7.7692	7.7692	2.7831	2.7831	9.1438	9.1438	2.1636	2.1636	11.1669	10.3509	10.3509	1.0953	1.0963	1.0963
H10	1.0995	2.1628	2.1628	2.7914	2.7914	4.2246	4.2246	5.2408	5.2408		1.7592	2.5144	3.0688	3.0688	2.5144	2.5663	3.1114	3.1114	2.5663	4.7515	4.4141	4.4141	4.7515	6.2200	5.4603	5.1673	6.2200	5.1673	5.4603
H11	1.0995	2.1628	2.1628	2.7914	2.7914	4.2246	4.2246	5.2408	5.2408	1.7592		3.0688	2.5144	2.5144	3.0688	3.1114	2.5663	2.5663	3.1114	4.4141	4.7515	4.7515	4.4141	6.2200	5.1673	5.4603	6.2200	5.4603	5.1673
H12	2.1629	1.0995	2.7922	2.1628	4.2249	2.7926	5.2499	4.2219	6.6435	2.5144	3.0688		1.7594	3.1119	2.5668	2.5147	3.0690	4.7532	4.4157	3.1112	2.5664	5.1331	5.4261	4.9022	4.7810	4.4435	7.4131	6.8023	7.0274
H13	2.1629	1.0995	2.7922	2.1628	4.2249	2.7926	5.2499	4.2219	6.6435	3.0688	2.5144	1.7594		2.5668	3.1119	3.0690	2.5147	4.4157	4.7532	2.5664	3.1112	5.4261	5.1331	4.9022	4.4435	4.7810	7.4131	7.0274	6.8023
H14	2.1629	2.7922	1.0995	4.2249	2.1628	5.2499	2.7926	6.6435	4.2219	3.0688	2.5144	3.1119	2.5668		1.7594	4.7532	4.4157	2.5147	3.0690	5.1331	5.4261	3.1112	2.5664	7.4131	6.8023	7.0274	4.9022	4.7810	4.4435
H15	2.1629	2.7922	1.0995	4.2249	2.1628	5.2499	2.7926	6.6435	4.2219	2.5144	3.0688	2.5668	3.1119	1.7594		4.4157	4.7532	3.0690	2.5147	5.4261	5.1331	2.5664	3.1112	7.4131	7.0274	6.8023	4.9022	4.4435	4.7810
H16	2.7921	2.1633	4.2251	1.0996	5.2487	2.1623	6.6480	2.7831	7.7692	2.5663	3.1114	2.5147	3.0690	4.7532	4.4157		1.7592	5.4257	5.1326	3.0670	2.5127	6.7699	6.9946	3.7892	3.1431	2.6010	8.7289	7.7336	7.9324
H17	2.7921	2.1633	4.2251	1.0996	5.2487	2.1623	6.6480	2.7831	7.7692	3.1114	2.5663	3.0690	2.5147	4.4157	4.7532	1.7592		5.1326	5.4257	2.5127	3.0670	6.9946	6.7699	3.7892	2.6010	3.1431	8.7289	7.9324	7.7336
H18	2.7921	4.2251	2.1633	5.2487	1.0996	6.6480	2.1623	7.7692	2.7831	3.1114	2.5663	4.7532	4.4157	2.5147	3.0690	5.4257	5.1326		1.7592	6.7699	6.9946	3.0670	2.5127	8.7289	7.7336	7.9324	3.7892	3.1431	2.6010
H19	2.7921	4.2251	2.1633	5.2487	1.0996	6.6480	2.1623	7.7692	2.7831	2.5663	3.1114	4.4157	4.7532	3.0690	2.5147	5.1326	5.4257	1.7592		6.9946	6.7699	2.5127	3.0670	8.7289	7.9324	7.7336	3.7892	2.6010	3.1431
H20	4.2241	2.7914	5.2489	2.1615	6.6471	1.0986	7.7776	2.1636	9.1438	4.7515	4.4141	3.1112	2.5664	5.1331	5.4261	3.0670	2.5127	6.7699	6.9946		1.7582	7.8977	7.6995	2.5060	2.5267	3.0815	9.9519	9.4375	9.2712
H21	4.2241	2.7914	5.2489	2.1615	6.6471	1.0986	7.7776	2.1636	9.1438	4.4141	4.7515	2.5664	3.1112	5.4261	5.1331	2.5127	3.0670	6.9946	6.7699	1.7582		7.6995	7.8977	2.5060	3.0815	2.5267	9.9519	9.2712	9.4375
H22	4.2241	5.2489	2.7914	6.6471	2.1615	7.7776	1.0986	9.1438	2.1636	4.4141	4.7515	5.1331	5.4261	3.1112	2.5664	6.7699	6.9946	3.0670	2.5127	7.8977	7.6995		1.7582	9.9519	9.4375	9.2712	2.5060	2.5267	3.0815
H23	4.2241	5.2489	2.7914	6.6471	2.1615	7.7776	1.0986	9.1438	2.1636	4.7515	4.4141	5.4261	5.1331	2.5664	3.1112	6.9946	6.7699	2.5127	3.0670	7.6995	7.8977	1.7582		9.9519	9.2712	9.4375	2.5060	3.0815	2.5267
H24	6.0553	4.7461	7.3105	3.5125	8.6118	2.1855	9.8763	1.0953	11.1669	6.2200	6.2200	4.9022	4.9022	7.4131	7.4131	3.7892	3.7892	8.7289	8.7289	2.5060	2.5060	9.9519	9.9519		1.7708	1.7708	12.0477	11.2980	11.2980
H25	5.2834	4.2564	6.6812	2.8250	7.8112	2.1818	9.1834	1.0963	10.3509	5.4603	5.1673	4.7810	4.4435	6.8023	7.0274	3.1431	2.6010	7.7336	7.9324	2.5267	3.0815	9.4375	9.2712	1.7708		1.7698	11.2980	10.4851	10.3346
H26	5.2834	4.2564	6.6812	2.8250	7.8112	2.1818	9.1834	1.0963	10.3509	5.1673	5.4603	4.4435	4.7810	7.0274	6.8023	2.6010	3.1431	7.9324	7.7336	3.0815	2.5267	9.2712	9.4375	1.7708	1.7698		11.2980	10.3346	10.4851
H27	6.0553	7.3105	4.7461	8.6118	3.5125	9.8763	2.1855	11.1669	1.0953	6.2200	6.2200	7.4131	7.4131	4.9022	4.9022	8.7289	8.7289	3.7892	3.7892	9.9519	9.9519	2.5060	2.5060	12.0477	11.2980	11.2980		1.7708	1.7708
H28	5.2834	6.6812	4.2564	7.8112	2.8250	9.1834	2.1818	10.3509	1.0963	5.1673	5.4603	6.8023	7.0274	4.7810	4.4435	7.7336	7.9324	3.1431	2.6010	9.4375	9.2712	2.5267	3.0815	11.2980	10.4851	10.3346	1.7708		1.7698
H29	5.2834	6.6812	4.2564	7.8112	2.8250	9.1834	2.1818	10.3509	1.0963	5.4603	5.1673	7.0274	6.8023	4.4435	4.7810	7.9324	7.7336	2.6010	3.1431	9.2712	9.4375	3.0815	2.5267	11.2980	10.3346	10.4851	1.7708	1.7698

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.380	C1	C2	H12	109.240
C1	C2	H13	109.240	C1	C3	C5	113.380
C1	C3	H14	109.240	C1	C3	H15	109.240
C2	C1	C3	113.405	C2	C1	H10	109.232
C2	C1	H11	109.232	C2	C4	C6	113.439
C2	C4	H16	109.268	C2	C4	H17	109.268
C3	C1	H10	109.232	C3	C1	H11	109.232
C3	C5	C7	113.439	C3	C5	H18	109.268
C3	C5	H19	109.268	C4	C2	H12	109.233
C4	C2	H13	109.233	C4	C6	C8	113.041
C4	C6	H20	109.184	C4	C6	H21	109.184
C5	C3	H14	109.233	C5	C3	H15	109.233
C5	C7	C9	113.041	C5	C7	H22	109.184
C5	C7	H23	109.184	C6	C4	H16	109.185
C6	C4	H17	109.185	C6	C8	H24	111.380
C6	C8	H25	111.023	C6	C8	H26	111.023
C7	C5	H14	96.607	C7	C5	H15	96.607
C7	C9	H27	111.380	C7	C9	H28	111.023
C7	C9	H29	111.023	C8	C6	H20	109.453
C8	C6	H21	109.453	C9	C7	H22	109.453
C9	C7	H23	109.453	H10	C1	H11	106.260
H12	C2	H13	106.268	H14	C3	H15	106.268
H16	C4	H17	106.243	H18	C5	H19	106.243
H20	C6	H21	106.301	H22	C7	H23	106.301
H24	C8	H25	107.802	H24	C8	H26	107.802
H25	C8	H26	107.645	H27	C9	H28	107.802
H27	C9	H29	107.802	H28	C9	H29	107.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.229
3	C	-0.229
4	C	-0.324
5	C	-0.324
6	C	-0.161
7	C	-0.161
8	C	-0.661
9	C	-0.661
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.146
14	H	0.146
15	H	0.146
16	H	0.145
17	H	0.145
18	H	0.145
19	H	0.145
20	H	0.148
21	H	0.148
22	H	0.148
23	H	0.148
24	H	0.153
25	H	0.151
26	H	0.151
27	H	0.153
28	H	0.151
29	H	0.151

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	-0.085	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.612	0.000	0.000
y	0.000	20.409	0.000
z	0.000	0.000	14.824

<r²> (average value of r²) Å²

<r²>	947.060
(<r²>)^1/2	30.774

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: TPSSh/6-31+G**

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: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)