CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-353.938784
Energy at 298.15K	-353.960445
HF Energy	-352.504120
Nuclear repulsion energy	444.875398

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	2999	51.03
2	A₁	3098	2920	15.70
3	A₁	3094	2915	188.73
4	A₁	3086	2908	42.26
5	A₁	3078	2901	0.66
6	A₁	3076	2898	2.03
7	A₁	1563	1473	9.44
8	A₁	1554	1464	0.74
9	A₁	1543	1454	0.38
10	A₁	1540	1451	0.01
11	A₁	1536	1447	0.03
12	A₁	1467	1382	3.07
13	A₁	1463	1379	0.07
14	A₁	1412	1330	0.07
15	A₁	1319	1243	0.01
16	A₁	1190	1121	0.35
17	A₁	1115	1051	0.53
18	A₁	1076	1014	0.37
19	A₁	1055	994	0.08
20	A₁	924	871	0.51
21	A₁	508	478	0.00
22	A₁	297	280	0.00
23	A₁	247	232	0.00
24	A₁	64	60	0.00
25	A₂	3180	2996	0.00
26	A₂	3143	2962	0.00
27	A₂	3125	2945	0.00
28	A₂	3110	2931	0.00
29	A₂	1547	1457	0.00
30	A₂	1368	1289	0.00
31	A₂	1349	1271	0.00
32	A₂	1336	1259	0.00
33	A₂	1267	1194	0.00
34	A₂	1060	999	0.00
35	A₂	930	876	0.00
36	A₂	798	752	0.00
37	A₂	742	700	0.00
38	A₂	250	236	0.00
39	A₂	151	142	0.00
40	A₂	99	93	0.00
41	A₂	48	46	0.00
42	B₁	3180	2996	128.08
43	B₁	3149	2968	175.22
44	B₁	3135	2954	0.89
45	B₁	3116	2936	0.28
46	B₁	3108	2929	0.06
47	B₁	1547	1457	13.02
48	B₁	1363	1285	0.01
49	B₁	1357	1279	1.33
50	B₁	1303	1228	0.23
51	B₁	1246	1174	0.00
52	B₁	1001	944	0.13
53	B₁	858	809	0.28
54	B₁	760	716	0.51
55	B₁	736	694	2.39
56	B₁	250	235	0.00
57	B₁	158	149	0.00
58	B₁	104	98	0.00
59	B₁	41	38	0.00
60	B₂	3182	2999	34.74
61	B₂	3098	2919	51.42
62	B₂	3092	2914	0.95
63	B₂	3080	2902	0.13
64	B₂	3076	2898	0.00
65	B₂	1559	1469	0.60
66	B₂	1548	1459	1.20
67	B₂	1540	1451	0.84
68	B₂	1536	1447	0.00
69	B₂	1468	1384	0.20
70	B₂	1466	1382	2.07
71	B₂	1445	1361	0.58
72	B₂	1367	1288	1.32
73	B₂	1270	1197	2.11
74	B₂	1140	1074	1.96
75	B₂	1113	1049	0.02
76	B₂	1103	1039	0.01
77	B₂	1034	974	0.10
78	B₂	927	874	1.46
79	B₂	467	440	0.07
80	B₂	406	382	0.05
81	B₂	164	154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61740.0 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 58177.6 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 CCD/6-31+G**

A	B	C
0.31261	0.01155	0.01135

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.278	-0.480
C3	0.000	-1.278	-0.480
C4	0.000	2.556	0.360
C5	0.000	-2.556	0.360
C6	0.000	3.834	-0.479
C7	0.000	-3.834	-0.479
C8	0.000	5.105	0.371
C9	0.000	-5.105	0.371
H10	0.878	0.000	1.017
H11	-0.878	0.000	1.017
H12	0.878	1.278	-1.136
H13	-0.878	1.278	-1.136
H14	-0.878	-1.278	-1.136
H15	0.878	-1.278	-1.136
H16	0.878	2.556	1.017
H17	-0.878	2.556	1.017
H18	-0.878	-2.556	1.017
H19	0.878	-2.556	1.017
H20	-0.877	3.833	-1.134
H21	0.877	3.833	-1.134
H22	0.877	-3.833	-1.134
H23	-0.877	-3.833	-1.134
H24	0.000	6.001	-0.252
H25	-0.882	5.142	1.014
H26	0.882	5.142	1.014
H27	0.000	-6.001	-0.252
H28	0.882	-5.142	1.014
H29	-0.882	-5.142	1.014

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		1.5296	1.5296	2.5557	2.5557	3.9251	3.9251	5.1049	5.1049	1.0958	1.0958	2.1548	2.1548	2.1548	2.1548	2.7809	2.7809	2.7809	2.7809	4.2061	4.2061	4.2061	4.2061	6.0319	5.2583	5.2583	6.0319	5.2583	5.2583
C2	1.5296		2.5558	1.5293	3.9246	2.5564	5.1122	3.9206	6.4393	2.1549	2.1549	1.0958	1.0958	2.7808	2.7808	2.1549	2.1549	4.2082	4.2082	2.7790	2.7790	5.2263	5.2263	4.7284	4.2362	4.2362	7.2822	6.6506	6.6506
C3	1.5296	2.5558		3.9246	1.5293	5.1122	2.5564	6.4393	3.9206	2.1549	2.1549	2.7808	2.7808	1.0958	1.0958	4.2082	4.2082	2.1549	2.1549	5.2263	5.2263	2.7790	2.7790	7.2822	6.6506	6.6506	4.7284	4.2362	4.2362
C4	2.5557	1.5293	3.9246		5.1113	1.5294	6.4448	2.5493	7.6606	2.7807	2.7807	2.1546	2.1546	4.2078	4.2078	1.0959	1.0959	5.2277	5.2277	2.1523	2.1523	6.6191	6.6191	3.4990	2.8102	2.8102	8.5783	7.7760	7.7760
C5	2.5557	3.9246	1.5293	5.1113		6.4448	1.5294	7.6606	2.5493	2.7807	2.7807	4.2078	4.2078	2.1546	2.1546	5.2277	5.2277	1.0959	1.0959	6.6191	6.6191	2.1523	2.1523	8.5783	7.7760	7.7760	3.4990	2.8102	2.8102
C6	3.9251	2.5564	5.1122	1.5294	6.4448		7.6686	1.5288	8.9796	4.2082	4.2082	2.7817	2.7817	5.2285	5.2285	2.1543	2.1543	6.6213	6.6213	1.0946	1.0946	7.7447	7.7447	2.1783	2.1720	2.1720	9.8377	9.1427	9.1427
C7	3.9251	5.1122	2.5564	6.4448	1.5294	7.6686		8.9796	1.5288	4.2082	4.2082	5.2285	5.2285	2.7817	2.7817	6.6213	6.6213	2.1543	2.1543	7.7447	7.7447	1.0946	1.0946	9.8377	9.1427	9.1427	2.1783	2.1720	2.1720
C8	5.1049	3.9206	6.4393	2.5493	7.6606	1.5288	8.9796		10.2098	5.2198	5.2198	4.2058	4.2058	6.6169	6.6169	2.7720	2.7720	7.7379	7.7379	2.1573	2.1573	9.1057	9.1057	1.0912	1.0920	1.0920	11.1231	10.3053	10.3053
C9	5.1049	6.4393	3.9206	7.6606	2.5493	8.9796	1.5288	10.2098		5.2198	5.2198	6.6169	6.6169	4.2058	4.2058	7.7379	7.7379	2.7720	2.7720	9.1057	9.1057	2.1573	2.1573	11.1231	10.3053	10.3053	1.0912	1.0920	1.0920
H10	1.0958	2.1549	2.1549	2.7807	2.7807	4.2082	4.2082	5.2198	5.2198		1.7553	2.5035	3.0576	3.0576	2.5035	2.5559	3.1005	3.1005	2.5559	4.7321	4.3949	4.3949	4.7321	6.1958	5.4352	5.1425	6.1958	5.1425	5.4352
H11	1.0958	2.1549	2.1549	2.7807	2.7807	4.2082	4.2082	5.2198	5.2198	1.7553		3.0576	2.5035	2.5035	3.0576	3.1005	2.5559	2.5559	3.1005	4.3949	4.7321	4.7321	4.3949	6.1958	5.1425	5.4352	6.1958	5.4352	5.1425
H12	2.1548	1.0958	2.7808	2.1546	4.2078	2.7817	5.2285	4.2058	6.6169	2.5035	3.0576		1.7554	3.1005	2.5558	2.5036	3.0576	4.7343	4.3969	3.0992	2.5547	5.1105	5.4033	4.8845	4.7597	4.4224	7.3845	6.7708	6.9958
H13	2.1548	1.0958	2.7808	2.1546	4.2078	2.7817	5.2285	4.2058	6.6169	3.0576	2.5035	1.7554		2.5558	3.1005	3.0576	2.5036	4.3969	4.7343	2.5547	3.0992	5.4033	5.1105	4.8845	4.4224	4.7597	7.3845	6.9958	6.7708
H14	2.1548	2.7808	1.0958	4.2078	2.1546	5.2285	2.7817	6.6169	4.2058	3.0576	2.5035	3.1005	2.5558		1.7554	4.7343	4.3969	2.5036	3.0576	5.1105	5.4033	3.0992	2.5547	7.3845	6.7708	6.9958	4.8845	4.7597	4.4224
H15	2.1548	2.7808	1.0958	4.2078	2.1546	5.2285	2.7817	6.6169	4.2058	2.5035	3.0576	2.5558	3.1005	1.7554		4.3969	4.7343	3.0576	2.5036	5.4033	5.1105	2.5547	3.0992	7.3845	6.9958	6.7708	4.8845	4.4224	4.7597
H16	2.7809	2.1549	4.2082	1.0959	5.2277	2.1543	6.6213	2.7720	7.7379	2.5559	3.1005	2.5036	3.0576	4.7343	4.3969		1.7551	5.4047	5.1119	3.0551	2.5012	6.7409	6.9654	3.7743	3.1284	2.5865	8.6946	7.6984	7.8969
H17	2.7809	2.1549	4.2082	1.0959	5.2277	2.1543	6.6213	2.7720	7.7379	3.1005	2.5559	3.0576	2.5036	4.3969	4.7343	1.7551		5.1119	5.4047	2.5012	3.0551	6.9654	6.7409	3.7743	2.5865	3.1284	8.6946	7.8969	7.6984
H18	2.7809	4.2082	2.1549	5.2277	1.0959	6.6213	2.1543	7.7379	2.7720	3.1005	2.5559	4.7343	4.3969	2.5036	3.0576	5.4047	5.1119		1.7551	6.7409	6.9654	3.0551	2.5012	8.6946	7.6984	7.8969	3.7743	3.1284	2.5865
H19	2.7809	4.2082	2.1549	5.2277	1.0959	6.6213	2.1543	7.7379	2.7720	2.5559	3.1005	4.3969	4.7343	3.0576	2.5036	5.1119	5.4047	1.7551		6.9654	6.7409	2.5012	3.0551	8.6946	7.8969	7.6984	3.7743	2.5865	3.1284
H20	4.2061	2.7790	5.2263	2.1523	6.6191	1.0946	7.7447	2.1573	9.1057	4.7321	4.3949	3.0992	2.5547	5.1105	5.4033	3.0551	2.5012	6.7409	6.9654		1.7535	7.8632	7.6652	2.4997	2.5159	3.0698	9.9118	9.3947	9.2285
H21	4.2061	2.7790	5.2263	2.1523	6.6191	1.0946	7.7447	2.1573	9.1057	4.3949	4.7321	2.5547	3.0992	5.4033	5.1105	2.5012	3.0551	6.9654	6.7409	1.7535		7.6652	7.8632	2.4997	3.0698	2.5159	9.9118	9.2285	9.3947
H22	4.2061	5.2263	2.7790	6.6191	2.1523	7.7447	1.0946	9.1057	2.1573	4.3949	4.7321	5.1105	5.4033	3.0992	2.5547	6.7409	6.9654	3.0551	2.5012	7.8632	7.6652		1.7535	9.9118	9.3947	9.2285	2.4997	2.5159	3.0698
H23	4.2061	5.2263	2.7790	6.6191	2.1523	7.7447	1.0946	9.1057	2.1573	4.7321	4.3949	5.4033	5.1105	2.5547	3.0992	6.9654	6.7409	2.5012	3.0551	7.6652	7.8632	1.7535		9.9118	9.2285	9.3947	2.4997	3.0698	2.5159
H24	6.0319	4.7284	7.2822	3.4990	8.5783	2.1783	9.8377	1.0912	11.1231	6.1958	6.1958	4.8845	4.8845	7.3845	7.3845	3.7743	3.7743	8.6946	8.6946	2.4997	2.4997	9.9118	9.9118		1.7654	1.7654	12.0015	11.2495	11.2495
H25	5.2583	4.2362	6.6506	2.8102	7.7760	2.1720	9.1427	1.0920	10.3053	5.4352	5.1425	4.7597	4.4224	6.7708	6.9958	3.1284	2.5865	7.6984	7.8969	2.5159	3.0698	9.3947	9.2285	1.7654		1.7645	11.2495	10.4352	10.2849
H26	5.2583	4.2362	6.6506	2.8102	7.7760	2.1720	9.1427	1.0920	10.3053	5.1425	5.4352	4.4224	4.7597	6.9958	6.7708	2.5865	3.1284	7.8969	7.6984	3.0698	2.5159	9.2285	9.3947	1.7654	1.7645		11.2495	10.2849	10.4352
H27	6.0319	7.2822	4.7284	8.5783	3.4990	9.8377	2.1783	11.1231	1.0912	6.1958	6.1958	7.3845	7.3845	4.8845	4.8845	8.6946	8.6946	3.7743	3.7743	9.9118	9.9118	2.4997	2.4997	12.0015	11.2495	11.2495		1.7654	1.7654
H28	5.2583	6.6506	4.2362	7.7760	2.8102	9.1427	2.1720	10.3053	1.0920	5.1425	5.4352	6.7708	6.9958	4.7597	4.4224	7.6984	7.8969	3.1284	2.5865	9.3947	9.2285	2.5159	3.0698	11.2495	10.4352	10.2849	1.7654		1.7645
H29	5.2583	6.6506	4.2362	7.7760	2.8102	9.1427	2.1720	10.3053	1.0920	5.4352	5.1425	6.9958	6.7708	4.4224	4.7597	7.8969	7.6984	2.5865	3.1284	9.2285	9.3947	3.0698	2.5159	11.2495	10.2849	10.4352	1.7654	1.7645

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.332	C1	C2	H12	109.210
C1	C2	H13	109.210	C1	C3	C5	113.332
C1	C3	H14	109.210	C1	C3	H15	109.210
C2	C1	C3	113.329	C2	C1	H10	109.212
C2	C1	H11	109.212	C2	C4	C6	113.394
C2	C4	H16	109.229	C2	C4	H17	109.229
C3	C1	H10	109.212	C3	C1	H11	109.212
C3	C5	C7	113.394	C3	C5	H18	109.229
C3	C5	H19	109.229	C4	C2	H12	109.209
C4	C2	H13	109.209	C4	C6	C8	112.938
C4	C6	H20	109.096	C4	C6	H21	109.096
C5	C3	H14	109.209	C5	C3	H15	109.209
C5	C7	C9	112.938	C5	C7	H22	109.096
C5	C7	H23	109.096	C6	C4	H16	109.173
C6	C4	H17	109.173	C6	C8	H24	111.396
C6	C8	H25	110.841	C6	C8	H26	110.841
C7	C5	H14	96.590	C7	C5	H15	96.590
C7	C9	H27	111.396	C7	C9	H28	110.841
C7	C9	H29	110.841	C8	C6	H20	109.526
C8	C6	H21	109.526	C9	C7	H22	109.526
C9	C7	H23	109.526	H10	C1	H11	106.433
H12	C2	H13	106.441	H14	C3	H15	106.441
H16	C4	H17	106.405	H18	C5	H19	106.405
H20	C6	H21	106.450	H22	C7	H23	106.450
H24	C8	H25	107.920	H24	C8	H26	107.920
H25	C8	H26	107.777	H27	C9	H28	107.920
H27	C9	H29	107.920	H28	C9	H29	107.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: CCD/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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All results from a given calculation for C9H20 (Nonane)

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

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)