CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-351.468214
Energy at 298.15K	-351.489878
HF Energy	-350.523623
Nuclear repulsion energy	439.507455

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2989	43.53
2	A₁	3020	2927	139.89
3	A₁	3019	2926	5.26
4	A₁	3014	2921	12.99
5	A₁	3005	2912	0.53
6	A₁	3003	2911	0.56
7	A₁	1584	1536	11.51
8	A₁	1579	1530	0.20
9	A₁	1569	1520	0.07
10	A₁	1562	1514	0.00
11	A₁	1559	1511	0.01
12	A₁	1474	1428	3.70
13	A₁	1421	1377	0.71
14	A₁	1407	1363	0.32
15	A₁	1338	1297	0.00
16	A₁	1163	1128	1.14
17	A₁	1049	1016	0.35
18	A₁	1016	985	0.48
19	A₁	1000	969	0.03
20	A₁	881	854	0.70
21	A₁	505	490	0.04
22	A₁	295	286	0.05
23	A₁	239	231	0.00
24	A₁	63	61	0.01
25	A₂	3086	2991	0.00
26	A₂	3062	2968	0.00
27	A₂	3043	2949	0.00
28	A₂	3028	2935	0.00
29	A₂	1578	1530	0.00
30	A₂	1386	1343	0.00
31	A₂	1370	1327	0.00
32	A₂	1355	1313	0.00
33	A₂	1279	1239	0.00
34	A₂	1097	1063	0.00
35	A₂	949	919	0.00
36	A₂	806	781	0.00
37	A₂	744	721	0.00
38	A₂	250	243	0.00
39	A₂	165	160	0.00
40	A₂	98	95	0.00
41	A₂	61	59	0.00
42	B₁	3087	2992	154.20
43	B₁	3071	2977	70.57
44	B₁	3053	2959	0.94
45	B₁	3034	2940	0.05
46	B₁	3026	2932	0.01
47	B₁	1578	1530	12.42
48	B₁	1382	1339	0.04
49	B₁	1376	1334	0.73
50	B₁	1319	1279	0.00
51	B₁	1250	1211	0.10
52	B₁	1028	996	0.61
53	B₁	871	844	0.97
54	B₁	764	740	1.54
55	B₁	737	714	7.57
56	B₁	250	243	0.00
57	B₁	156	152	0.00
58	B₁	120	116	0.00
59	B₁	39	38	0.00
60	B₂	3084	2989	28.75
61	B₂	3019	2926	5.53
62	B₂	3019	2926	29.19
63	B₂	3008	2915	0.34
64	B₂	3003	2910	0.01
65	B₂	1583	1534	1.29
66	B₂	1574	1526	0.90
67	B₂	1564	1515	0.23
68	B₂	1558	1510	0.00
69	B₂	1474	1428	2.34
70	B₂	1421	1377	0.68
71	B₂	1415	1371	0.30
72	B₂	1378	1335	0.39
73	B₂	1290	1251	0.31
74	B₂	1129	1094	12.74
75	B₂	1046	1014	0.01
76	B₂	1032	1000	0.00
77	B₂	958	928	0.01
78	B₂	898	871	1.85
79	B₂	459	445	0.10
80	B₂	402	390	0.05
81	B₂	163	158	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60906.7 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 59030.7 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 QCISD/3-21G

A	B	C
0.30247	0.01128	0.01108

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
C2	0.000	1.293	-0.494
C3	0.000	-1.293	-0.494
C4	0.000	2.586	0.369
C5	0.000	-2.586	0.369
C6	0.000	3.881	-0.492
C7	0.000	-3.881	-0.492
C8	0.000	5.166	0.384
C9	0.000	-5.166	0.384
H10	0.889	0.000	1.022
H11	-0.889	0.000	1.022
H12	0.889	1.293	-1.148
H13	-0.889	1.293	-1.148
H14	-0.889	-1.293	-1.148
H15	0.889	-1.293	-1.148
H16	0.889	2.586	1.022
H17	-0.889	2.586	1.022
H18	-0.889	-2.586	1.022
H19	0.889	-2.586	1.022
H20	-0.888	3.877	-1.145
H21	0.888	3.877	-1.145
H22	0.888	-3.877	-1.145
H23	-0.888	-3.877	-1.145
H24	0.000	6.071	-0.241
H25	-0.892	5.188	1.028
H26	0.892	5.188	1.028
H27	0.000	-6.071	-0.241
H28	0.892	-5.188	1.028
H29	-0.892	-5.188	1.028

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		1.5545	1.5545	2.5862	2.5862	3.9748	3.9748	5.1660	5.1660	1.1030	1.1030	2.1818	2.1818	2.1818	2.1818	2.8118	2.8118	2.8118	2.8118	4.2558	4.2558	4.2558	4.2558	6.1017	5.3053	5.3053	6.1017	5.3053	5.3053
C2	1.5545		2.5867	1.5544	3.9743	2.5872	5.1739	3.9709	6.5187	2.1818	2.1818	1.1030	1.1030	2.8120	2.8120	2.1820	2.1820	4.2592	4.2592	2.8087	2.8087	5.2865	5.2865	4.7845	4.2756	4.2756	7.3689	6.7172	6.7172
C3	1.5545	2.5867		3.9743	1.5544	5.1739	2.5872	6.5187	3.9709	2.1818	2.1818	2.8120	2.8120	1.1030	1.1030	4.2592	4.2592	2.1820	2.1820	5.2865	5.2865	2.8087	2.8087	7.3689	6.7172	6.7172	4.7845	4.2756	4.2756
C4	2.5862	1.5544	3.9743		5.1724	1.5545	6.5238	2.5798	7.7522	2.8115	2.8115	2.1818	2.1818	4.2591	4.2591	1.1030	1.1030	5.2888	5.2888	2.1787	2.1787	6.6975	6.6975	3.5379	2.8283	2.8283	8.6788	7.8529	7.8529
C5	2.5862	3.9743	1.5544	5.1724		6.5238	1.5545	7.7522	2.5798	2.8115	2.8115	4.2591	4.2591	2.1818	2.1818	5.2888	5.2888	1.1030	1.1030	6.6975	6.6975	2.1787	2.1787	8.6788	7.8529	7.8529	3.5379	2.8283	2.8283
C6	3.9748	2.5872	5.1739	1.5545	6.5238		7.7611	1.5556	9.0889	4.2592	4.2592	2.8130	2.8130	5.2904	5.2904	2.1814	2.1814	6.7011	6.7011	1.1020	1.1020	7.8357	7.8357	2.2050	2.1946	2.1946	9.9549	9.2383	9.2383
C7	3.9748	5.1739	2.5872	6.5238	1.5545	7.7611		9.0889	1.5556	4.2592	4.2592	5.2904	5.2904	2.8130	2.8130	6.7011	6.7011	2.1814	2.1814	7.8357	7.8357	1.1020	1.1020	9.9549	9.2383	9.2383	2.2050	2.1946	2.1946
C8	5.1660	3.9709	6.5187	2.5798	7.7522	1.5556	9.0889		10.3320	5.2805	5.2805	4.2582	4.2582	6.6976	6.6976	2.8021	2.8021	7.8291	7.8291	2.1879	2.1879	9.2145	9.2145	1.0999	1.1003	1.1003	11.2545	10.4123	10.4123
C9	5.1660	6.5187	3.9709	7.7522	2.5798	9.0889	1.5556	10.3320		5.2805	5.2805	6.6976	6.6976	4.2582	4.2582	7.8291	7.8291	2.8021	2.8021	9.2145	9.2145	2.1879	2.1879	11.2545	10.4123	10.4123	1.0999	1.1003	1.1003
H10	1.1030	2.1818	2.1818	2.8115	2.8115	4.2592	4.2592	5.2805	5.2805		1.7773	2.5256	3.0883	3.0883	2.5256	2.5863	3.1381	3.1381	2.5863	4.7837	4.4417	4.4417	4.7837	6.2644	5.4850	5.1880	6.2644	5.1880	5.4850
H11	1.1030	2.1818	2.1818	2.8115	2.8115	4.2592	4.2592	5.2805	5.2805	1.7773		3.0883	2.5256	2.5256	3.0883	3.1381	2.5863	2.5863	3.1381	4.4417	4.7837	4.7837	4.4417	6.2644	5.1880	5.4850	6.2644	5.4850	5.1880
H12	2.1818	1.1030	2.8120	2.1818	4.2591	2.8130	5.2904	4.2582	6.6976	2.5256	3.0883		1.7773	3.1384	2.5867	2.5260	3.0885	4.7874	4.4453	3.1356	2.5840	5.1706	5.4673	4.9436	4.8033	4.4612	7.4732	6.8368	7.0648
H13	2.1818	1.1030	2.8120	2.1818	4.2591	2.8130	5.2904	4.2582	6.6976	3.0883	2.5256	1.7773		2.5867	3.1384	3.0885	2.5260	4.4453	4.7874	2.5840	3.1356	5.4673	5.1706	4.9436	4.4612	4.8033	7.4732	7.0648	6.8368
H14	2.1818	2.8120	1.1030	4.2591	2.1818	5.2904	2.8130	6.6976	4.2582	3.0883	2.5256	3.1384	2.5867		1.7773	4.7874	4.4453	2.5260	3.0885	5.1706	5.4673	3.1356	2.5840	7.4732	6.8368	7.0648	4.9436	4.8033	4.4612
H15	2.1818	2.8120	1.1030	4.2591	2.1818	5.2904	2.8130	6.6976	4.2582	2.5256	3.0883	2.5867	3.1384	1.7773		4.4453	4.7874	3.0885	2.5260	5.4673	5.1706	2.5840	3.1356	7.4732	7.0648	6.8368	4.9436	4.4612	4.8033
H16	2.8118	2.1820	4.2592	1.1030	5.2888	2.1814	6.7011	2.8021	7.8291	2.5863	3.1381	2.5260	3.0885	4.7874	4.4453		1.7770	5.4694	5.1726	3.0854	2.5229	6.8174	7.0450	3.8118	3.1524	2.6017	8.7942	7.7743	7.9755
H17	2.8118	2.1820	4.2592	1.1030	5.2888	2.1814	6.7011	2.8021	7.8291	3.1381	2.5863	3.0885	2.5260	4.4453	4.7874	1.7770		5.1726	5.4694	2.5229	3.0854	7.0450	6.8174	3.8118	2.6017	3.1524	8.7942	7.9755	7.7743
H18	2.8118	4.2592	2.1820	5.2888	1.1030	6.7011	2.1814	7.8291	2.8021	3.1381	2.5863	4.7874	4.4453	2.5260	3.0885	5.4694	5.1726		1.7770	6.8174	7.0450	3.0854	2.5229	8.7942	7.7743	7.9755	3.8118	3.1524	2.6017
H19	2.8118	4.2592	2.1820	5.2888	1.1030	6.7011	2.1814	7.8291	2.8021	2.5863	3.1381	4.4453	4.7874	3.0885	2.5260	5.1726	5.4694	1.7770		7.0450	6.8174	2.5229	3.0854	8.7942	7.9755	7.7743	3.8118	2.6017	3.1524
H20	4.2558	2.8087	5.2865	2.1787	6.6975	1.1020	7.8357	2.1879	9.2145	4.7837	4.4417	3.1356	2.5840	5.1706	5.4673	3.0854	2.5229	6.8174	7.0450		1.7754	7.9552	7.7546	2.5336	2.5380	3.0996	10.0289	9.4905	9.3222
H21	4.2558	2.8087	5.2865	2.1787	6.6975	1.1020	7.8357	2.1879	9.2145	4.4417	4.7837	2.5840	3.1356	5.4673	5.1706	2.5229	3.0854	7.0450	6.8174	1.7754		7.7546	7.9552	2.5336	3.0996	2.5380	10.0289	9.3222	9.4905
H22	4.2558	5.2865	2.8087	6.6975	2.1787	7.8357	1.1020	9.2145	2.1879	4.4417	4.7837	5.1706	5.4673	3.1356	2.5840	6.8174	7.0450	3.0854	2.5229	7.9552	7.7546		1.7754	10.0289	9.4905	9.3222	2.5336	2.5380	3.0996
H23	4.2558	5.2865	2.8087	6.6975	2.1787	7.8357	1.1020	9.2145	2.1879	4.7837	4.4417	5.4673	5.1706	2.5840	3.1356	7.0450	6.8174	2.5229	3.0854	7.7546	7.9552	1.7754		10.0289	9.3222	9.4905	2.5336	3.0996	2.5380
H24	6.1017	4.7845	7.3689	3.5379	8.6788	2.2050	9.9549	1.0999	11.2545	6.2644	6.2644	4.9436	4.9436	7.4732	7.4732	3.8118	3.8118	8.7942	8.7942	2.5336	2.5336	10.0289	10.0289		1.7848	1.7848	12.1424	11.3655	11.3655
H25	5.3053	4.2756	6.7172	2.8283	7.8529	2.1946	9.2383	1.1003	10.4123	5.4850	5.1880	4.8033	4.4612	6.8368	7.0648	3.1524	2.6017	7.7743	7.9755	2.5380	3.0996	9.4905	9.3222	1.7848		1.7834	11.3655	10.5282	10.3760
H26	5.3053	4.2756	6.7172	2.8283	7.8529	2.1946	9.2383	1.1003	10.4123	5.1880	5.4850	4.4612	4.8033	7.0648	6.8368	2.6017	3.1524	7.9755	7.7743	3.0996	2.5380	9.3222	9.4905	1.7848	1.7834		11.3655	10.3760	10.5282
H27	6.1017	7.3689	4.7845	8.6788	3.5379	9.9549	2.2050	11.2545	1.0999	6.2644	6.2644	7.4732	7.4732	4.9436	4.9436	8.7942	8.7942	3.8118	3.8118	10.0289	10.0289	2.5336	2.5336	12.1424	11.3655	11.3655		1.7848	1.7848
H28	5.3053	6.7172	4.2756	7.8529	2.8283	9.2383	2.1946	10.4123	1.1003	5.1880	5.4850	6.8368	7.0648	4.8033	4.4612	7.7743	7.9755	3.1524	2.6017	9.4905	9.3222	2.5380	3.0996	11.3655	10.5282	10.3760	1.7848		1.7834
H29	5.3053	6.7172	4.2756	7.8529	2.8283	9.2383	2.1946	10.4123	1.1003	5.4850	5.1880	7.0648	6.8368	4.4612	4.8033	7.9755	7.7743	2.6017	3.1524	9.3222	9.4905	3.0996	2.5380	11.3655	10.3760	10.5282	1.7848	1.7834

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.582	C1	C2	H12	109.188
C1	C2	H13	109.188	C1	C3	C5	112.582
C1	C3	H14	109.188	C1	C3	H15	109.188
C2	C1	C3	112.605	C2	C1	H10	109.187
C2	C1	H11	109.187	C2	C4	C6	112.650
C2	C4	H16	109.212	C2	C4	H17	109.212
C3	C1	H10	109.187	C3	C1	H11	109.187
C3	C5	C7	112.650	C3	C5	H18	109.212
C3	C5	H19	109.212	C4	C2	H12	109.200
C4	C2	H13	109.200	C4	C6	C8	112.093
C4	C6	H20	109.006	C4	C6	H21	109.006
C5	C3	H14	109.200	C5	C3	H15	109.200
C5	C7	C9	112.093	C5	C7	H22	109.006
C5	C7	H23	109.006	C6	C4	H16	109.153
C6	C4	H17	109.153	C6	C8	H24	111.108
C6	C8	H25	110.263	C6	C8	H26	110.263
C7	C5	H14	96.229	C7	C5	H15	96.229
C7	C9	H27	111.108	C7	C9	H28	110.263
C7	C9	H29	110.263	C8	C6	H20	109.643
C8	C6	H21	109.643	C9	C7	H22	109.643
C9	C7	H23	109.643	H10	C1	H11	107.350
H12	C2	H13	107.346	H14	C3	H15	107.346
H16	C4	H17	107.318	H18	C5	H19	107.318
H20	C6	H21	107.327	H22	C7	H23	107.327
H24	C8	H25	108.431	H24	C8	H26	108.431
H25	C8	H26	108.266	H27	C9	H28	108.431
H27	C9	H29	108.431	H28	C9	H29	108.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)