CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-353.441806
Energy at 298.15K	-353.463801
HF Energy	-352.471622
Nuclear repulsion energy	446.662159

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3004	53.10
2	A₁	3176	2934	15.17
3	A₁	3171	2929	194.13
4	A₁	3164	2922	17.99
5	A₁	3158	2917	0.32
6	A₁	3153	2913	1.66
7	A₁	1625	1501	8.70
8	A₁	1616	1493	0.71
9	A₁	1604	1482	0.31
10	A₁	1602	1480	0.02
11	A₁	1598	1476	0.05
12	A₁	1531	1414	2.37
13	A₁	1525	1409	0.88
14	A₁	1470	1358	0.01
15	A₁	1374	1269	0.00
16	A₁	1235	1141	0.58
17	A₁	1148	1060	0.45
18	A₁	1110	1025	0.28
19	A₁	1093	1010	0.23
20	A₁	956	884	0.85
21	A₁	526	486	0.01
22	A₁	309	285	0.01
23	A₁	255	235	0.00
24	A₁	66	61	0.00
25	A₂	3250	3002	0.00
26	A₂	3216	2970	0.00
27	A₂	3196	2952	0.00
28	A₂	3182	2939	0.00
29	A₂	1609	1486	0.00
30	A₂	1430	1321	0.00
31	A₂	1412	1304	0.00
32	A₂	1394	1288	0.00
33	A₂	1318	1217	0.00
34	A₂	1108	1023	0.00
35	A₂	966	893	0.00
36	A₂	826	763	0.00
37	A₂	770	711	0.00
38	A₂	263	243	0.00
39	A₂	167	154	0.00
40	A₂	105	97	0.00
41	A₂	58	54	0.00
42	B₁	3250	3002	143.20
43	B₁	3224	2978	163.78
44	B₁	3206	2962	2.34
45	B₁	3187	2944	0.10
46	B₁	3180	2938	0.03
47	B₁	1609	1486	12.65
48	B₁	1427	1318	0.05
49	B₁	1418	1309	0.91
50	B₁	1357	1253	0.05
51	B₁	1295	1196	0.02
52	B₁	1043	964	0.33
53	B₁	890	822	0.65
54	B₁	786	726	1.12
55	B₁	766	707	5.03
56	B₁	262	242	0.00
57	B₁	164	152	0.00
58	B₁	118	109	0.00
59	B₁	43	39	0.00
60	B₂	3252	3004	34.38
61	B₂	3175	2933	44.62
62	B₂	3170	2928	1.11
63	B₂	3157	2917	0.39
64	B₂	3154	2913	0.00
65	B₂	1621	1498	0.46
66	B₂	1610	1487	0.76
67	B₂	1601	1478	0.99
68	B₂	1598	1476	0.01
69	B₂	1534	1417	0.10
70	B₂	1529	1413	2.43
71	B₂	1505	1390	0.44
72	B₂	1424	1315	1.37
73	B₂	1323	1222	1.61
74	B₂	1184	1093	3.96
75	B₂	1145	1057	0.02
76	B₂	1137	1050	0.00
77	B₂	1068	986	0.04
78	B₂	961	888	2.18
79	B₂	483	446	0.08
80	B₂	420	388	0.05
81	B₂	170	157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 63713.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 58852.0 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 CID/6-31G*

A	B	C
0.31501	0.01165	0.01144

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.272	-0.478
C3	0.000	-1.272	-0.478
C4	0.000	2.545	0.360
C5	0.000	-2.545	0.360
C6	0.000	3.818	-0.477
C7	0.000	-3.818	-0.477
C8	0.000	5.084	0.368
C9	0.000	-5.084	0.368
H10	0.872	0.000	1.015
H11	-0.872	0.000	1.015
H12	0.872	1.272	-1.134
H13	-0.872	1.272	-1.134
H14	-0.872	-1.272	-1.134
H15	0.872	-1.272	-1.134
H16	0.872	2.545	1.015
H17	-0.872	2.545	1.015
H18	-0.872	-2.545	1.015
H19	0.872	-2.545	1.015
H20	-0.872	3.817	-1.132
H21	0.872	3.817	-1.132
H22	0.872	-3.817	-1.132
H23	-0.872	-3.817	-1.132
H24	0.000	5.976	-0.253
H25	-0.878	5.125	1.009
H26	0.878	5.125	1.009
H27	0.000	-5.976	-0.253
H28	0.878	-5.125	1.009
H29	-0.878	-5.125	1.009

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		1.5234	1.5234	2.5446	2.5446	3.9083	3.9083	5.0838	5.0838	1.0911	1.0911	2.1470	2.1470	2.1470	2.1470	2.7694	2.7694	2.7694	2.7694	4.1901	4.1901	4.1901	4.1901	6.0075	5.2406	5.2406	6.0075	5.2406	5.2406
C2	1.5234		2.5447	1.5233	3.9078	2.5453	5.0900	3.9043	6.4122	2.1470	2.1470	1.0911	1.0911	2.7687	2.7687	2.1474	2.1474	4.1912	4.1912	2.7685	2.7685	5.2051	5.2051	4.7092	4.2226	4.2226	7.2520	6.6268	6.6268
C3	1.5234	2.5447		3.9078	1.5233	5.0900	2.5453	6.4122	3.9043	2.1470	2.1470	2.7687	2.7687	1.0911	1.0911	4.1912	4.1912	2.1474	2.1474	5.2051	5.2051	2.7685	2.7685	7.2520	6.6268	6.6268	4.7092	4.2226	4.2226
C4	2.5446	1.5233	3.9078		5.0892	1.5234	6.4171	2.5392	7.6284	2.7687	2.7687	2.1469	2.1469	4.1904	4.1904	1.0912	1.0912	5.2057	5.2057	2.1457	2.1457	6.5924	6.5924	3.4858	2.8025	2.8025	8.5428	7.7475	7.7475
C5	2.5446	3.9078	1.5233	5.0892		6.4171	1.5234	7.6284	2.5392	2.7687	2.7687	4.1904	4.1904	2.1469	2.1469	5.2057	5.2057	1.0912	1.0912	6.5924	6.5924	2.1457	2.1457	8.5428	7.7475	7.7475	3.4858	2.8025	2.8025
C6	3.9083	2.5453	5.0900	1.5234	6.4171		7.6353	1.5225	8.9415	4.1908	4.1908	2.7696	2.7696	5.2057	5.2057	2.1463	2.1463	6.5937	6.5937	1.0902	1.0902	7.7125	7.7125	2.1701	2.1660	2.1660	9.7964	9.1082	9.1082
C7	3.9083	5.0900	2.5453	6.4171	1.5234	7.6353		8.9415	1.5225	4.1908	4.1908	5.2057	5.2057	2.7696	2.7696	6.5937	6.5937	2.1463	2.1463	7.7125	7.7125	1.0902	1.0902	9.7964	9.1082	9.1082	2.1701	2.1660	2.1660
C8	5.0838	3.9043	6.4122	2.5392	7.6284	1.5225	8.9415		10.1675	5.1985	5.1985	4.1885	4.1885	6.5891	6.5891	2.7609	2.7609	7.7061	7.7061	2.1481	2.1481	9.0687	9.0687	1.0875	1.0882	1.0882	11.0774	10.2669	10.2669
C9	5.0838	6.4122	3.9043	7.6284	2.5392	8.9415	1.5225	10.1675		5.1985	5.1985	6.5891	6.5891	4.1885	4.1885	7.7061	7.7061	2.7609	2.7609	9.0687	9.0687	2.1481	2.1481	11.0774	10.2669	10.2669	1.0875	1.0882	1.0882
H10	1.0911	2.1470	2.1470	2.7687	2.7687	4.1908	4.1908	5.1985	5.1985		1.7444	2.4973	3.0463	3.0463	2.4973	2.5454	3.0858	3.0858	2.5454	4.7142	4.3798	4.3798	4.7142	6.1712	5.4161	5.1254	6.1712	5.1254	5.4161
H11	1.0911	2.1470	2.1470	2.7687	2.7687	4.1908	4.1908	5.1985	5.1985	1.7444		3.0463	2.4973	2.4973	3.0463	3.0858	2.5454	2.5454	3.0858	4.3798	4.7142	4.7142	4.3798	6.1712	5.1254	5.4161	6.1712	5.4161	5.1254
H12	2.1470	1.0911	2.7687	2.1469	4.1904	2.7696	5.2057	4.1885	6.5891	2.4973	3.0463		1.7445	3.0852	2.5447	2.4977	3.0466	4.7155	4.3810	3.0853	2.5451	5.0897	5.3802	4.8644	4.7438	4.4089	7.3537	6.7471	6.9705
H13	2.1470	1.0911	2.7687	2.1469	4.1904	2.7696	5.2057	4.1885	6.5891	3.0463	2.4973	1.7445		2.5447	3.0852	3.0466	2.4977	4.3810	4.7155	2.5451	3.0853	5.3802	5.0897	4.8644	4.4089	4.7438	7.3537	6.9705	6.7471
H14	2.1470	2.7687	1.0911	4.1904	2.1469	5.2057	2.7696	6.5891	4.1885	3.0463	2.4973	3.0852	2.5447		1.7445	4.7155	4.3810	2.4977	3.0466	5.0897	5.3802	3.0853	2.5451	7.3537	6.7471	6.9705	4.8644	4.7438	4.4089
H15	2.1470	2.7687	1.0911	4.1904	2.1469	5.2057	2.7696	6.5891	4.1885	2.4973	3.0463	2.5447	3.0852	1.7445		4.3810	4.7155	3.0466	2.4977	5.3802	5.0897	2.5451	3.0853	7.3537	6.9705	6.7471	4.8644	4.4089	4.7438
H16	2.7694	2.1474	4.1912	1.0912	5.2057	2.1463	6.5937	2.7609	7.7061	2.5454	3.0858	2.4977	3.0466	4.7155	4.3810		1.7445	5.3814	5.0908	3.0446	2.4956	6.7153	6.9381	3.7603	3.1179	2.5800	8.6595	7.6708	7.8681
H17	2.7694	2.1474	4.1912	1.0912	5.2057	2.1463	6.5937	2.7609	7.7061	3.0858	2.5454	3.0466	2.4977	4.3810	4.7155	1.7445		5.0908	5.3814	2.4956	3.0446	6.9381	6.7153	3.7603	2.5800	3.1179	8.6595	7.8681	7.6708
H18	2.7694	4.1912	2.1474	5.2057	1.0912	6.5937	2.1463	7.7061	2.7609	3.0858	2.5454	4.7155	4.3810	2.4977	3.0466	5.3814	5.0908		1.7445	6.7153	6.9381	3.0446	2.4956	8.6595	7.6708	7.8681	3.7603	3.1179	2.5800
H19	2.7694	4.1912	2.1474	5.2057	1.0912	6.5937	2.1463	7.7061	2.7609	2.5454	3.0858	4.3810	4.7155	3.0466	2.4977	5.0908	5.3814	1.7445		6.9381	6.7153	2.4956	3.0446	8.6595	7.8681	7.6708	3.7603	2.5800	3.1179
H20	4.1901	2.7685	5.2051	2.1457	6.5924	1.0902	7.7125	2.1481	9.0687	4.7142	4.3798	3.0853	2.5451	5.0897	5.3802	3.0446	2.4956	6.7153	6.9381		1.7436	7.8313	7.6348	2.4885	2.5091	3.0592	9.8715	9.3606	9.1955
H21	4.1901	2.7685	5.2051	2.1457	6.5924	1.0902	7.7125	2.1481	9.0687	4.3798	4.7142	2.5451	3.0853	5.3802	5.0897	2.4956	3.0446	6.9381	6.7153	1.7436		7.6348	7.8313	2.4885	3.0592	2.5091	9.8715	9.1955	9.3606
H22	4.1901	5.2051	2.7685	6.5924	2.1457	7.7125	1.0902	9.0687	2.1481	4.3798	4.7142	5.0897	5.3802	3.0853	2.5451	6.7153	6.9381	3.0446	2.4956	7.8313	7.6348		1.7436	9.8715	9.3606	9.1955	2.4885	2.5091	3.0592
H23	4.1901	5.2051	2.7685	6.5924	2.1457	7.7125	1.0902	9.0687	2.1481	4.7142	4.3798	5.3802	5.0897	2.5451	3.0853	6.9381	6.7153	2.4956	3.0446	7.6348	7.8313	1.7436		9.8715	9.1955	9.3606	2.4885	3.0592	2.5091
H24	6.0075	4.7092	7.2520	3.4858	8.5428	2.1701	9.7964	1.0875	11.0774	6.1712	6.1712	4.8644	4.8644	7.3537	7.3537	3.7603	3.7603	8.6595	8.6595	2.4885	2.4885	9.8715	9.8715		1.7575	1.7575	11.9524	11.2076	11.2076
H25	5.2406	4.2226	6.6268	2.8025	7.7475	2.1660	9.1082	1.0882	10.2669	5.4161	5.1254	4.7438	4.4089	6.7471	6.9705	3.1179	2.5800	7.6708	7.8681	2.5091	3.0592	9.3606	9.1955	1.7575		1.7568	11.2076	10.4003	10.2508
H26	5.2406	4.2226	6.6268	2.8025	7.7475	2.1660	9.1082	1.0882	10.2669	5.1254	5.4161	4.4089	4.7438	6.9705	6.7471	2.5800	3.1179	7.8681	7.6708	3.0592	2.5091	9.1955	9.3606	1.7575	1.7568		11.2076	10.2508	10.4003
H27	6.0075	7.2520	4.7092	8.5428	3.4858	9.7964	2.1701	11.0774	1.0875	6.1712	6.1712	7.3537	7.3537	4.8644	4.8644	8.6595	8.6595	3.7603	3.7603	9.8715	9.8715	2.4885	2.4885	11.9524	11.2076	11.2076		1.7575	1.7575
H28	5.2406	6.6268	4.2226	7.7475	2.8025	9.1082	2.1660	10.2669	1.0882	5.1254	5.4161	6.7471	6.9705	4.7438	4.4089	7.6708	7.8681	3.1179	2.5800	9.3606	9.1955	2.5091	3.0592	11.2076	10.4003	10.2508	1.7575		1.7568
H29	5.2406	6.6268	4.2226	7.7475	2.8025	9.1082	2.1660	10.2669	1.0882	5.4161	5.1254	6.9705	6.7471	4.4089	4.7438	7.8681	7.6708	2.5800	3.1179	9.1955	9.3606	3.0592	2.5091	11.2076	10.2508	10.4003	1.7575	1.7568

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.278	C1	C2	H12	109.294
C1	C2	H13	109.294	C1	C3	C5	113.278
C1	C3	H14	109.294	C1	C3	H15	109.294
C2	C1	C3	113.274	C2	C1	H10	109.294
C2	C1	H11	109.294	C2	C4	C6	113.326
C2	C4	H16	109.331	C2	C4	H17	109.331
C3	C1	H10	109.294	C3	C1	H11	109.294
C3	C5	C7	113.326	C3	C5	H18	109.331
C3	C5	H19	109.331	C4	C2	H12	109.292
C4	C2	H13	109.292	C4	C6	C8	112.949
C4	C6	H20	109.244	C4	C6	H21	109.244
C5	C3	H14	109.292	C5	C3	H15	109.292
C5	C7	C9	112.949	C5	C7	H22	109.244
C5	C7	H23	109.244	C6	C4	H16	109.235
C6	C4	H17	109.235	C6	C8	H24	111.415
C6	C8	H25	111.036	C6	C8	H26	111.036
C7	C5	H14	96.501	C7	C5	H15	96.501
C7	C9	H27	111.415	C7	C9	H28	111.036
C7	C9	H29	111.036	C8	C6	H20	109.493
C8	C6	H21	109.493	C9	C7	H22	109.493
C9	C7	H23	109.493	H10	C1	H11	106.141
H12	C2	H13	106.143	H14	C3	H15	106.143
H16	C4	H17	106.130	H18	C5	H19	106.130
H20	C6	H21	106.194	H22	C7	H23	106.194
H24	C8	H25	107.767	H24	C8	H26	107.767
H25	C8	H26	107.650	H27	C9	H28	107.767
H27	C9	H29	107.767	H28	C9	H29	107.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)