CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-354.674833
Energy at 298.15K
HF Energy	-354.211113
Nuclear repulsion energy	444.580636

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 B2PLYP=FULLultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3123	60.22
2	A₁	3052	3052	41.00
3	A₁	3046	3046	205.14
4	A₁	3038	3038	16.35
5	A₁	3030	3030	0.93
6	A₁	3027	3027	1.72
7	A₁	1546	1546	17.52
8	A₁	1538	1538	0.17
9	A₁	1525	1525	0.02
10	A₁	1517	1517	0.00
11	A₁	1514	1514	0.00
12	A₁	1443	1443	4.04
13	A₁	1428	1428	0.54
14	A₁	1388	1388	0.05
15	A₁	1304	1304	0.00
16	A₁	1171	1171	0.66
17	A₁	1089	1089	0.58
18	A₁	1053	1053	0.37
19	A₁	1036	1036	0.21
20	A₁	909	909	0.91
21	A₁	503	503	0.01
22	A₁	295	295	0.01
23	A₁	243	243	0.00
24	A₁	63	63	0.00
25	A₂	3121	3121	0.00
26	A₂	3087	3087	0.00
27	A₂	3067	3067	0.00
28	A₂	3051	3051	0.00
29	A₂	1535	1535	0.00
30	A₂	1368	1368	0.00
31	A₂	1350	1350	0.00
32	A₂	1331	1331	0.00
33	A₂	1251	1251	0.00
34	A₂	1062	1062	0.00
35	A₂	922	922	0.00
36	A₂	787	787	0.00
37	A₂	734	734	0.00
38	A₂	250	250	0.00
39	A₂	156	156	0.00
40	A₂	100	100	0.00
41	A₂	55	55	0.00
42	B₁	3121	3121	163.45
43	B₁	3095	3095	175.30
44	B₁	3077	3077	2.18
45	B₁	3057	3057	0.15
46	B₁	3049	3049	0.06
47	B₁	1535	1535	17.37
48	B₁	1364	1364	0.12
49	B₁	1355	1355	1.01
50	B₁	1292	1292	0.05
51	B₁	1225	1225	0.02
52	B₁	997	997	0.36
53	B₁	849	849	0.72
54	B₁	750	750	1.36
55	B₁	730	730	6.01
56	B₁	249	249	0.00
57	B₁	155	155	0.00
58	B₁	110	110	0.00
59	B₁	41	41	0.00
60	B₂	3123	3123	38.14
61	B₂	3052	3052	54.56
62	B₂	3044	3044	0.01
63	B₂	3031	3031	0.13
64	B₂	3027	3027	0.00
65	B₂	1543	1543	1.35
66	B₂	1531	1531	1.46
67	B₂	1519	1519	0.55
68	B₂	1513	1513	0.00
69	B₂	1443	1443	3.09
70	B₂	1427	1427	0.42
71	B₂	1416	1416	0.90
72	B₂	1349	1349	0.81
73	B₂	1257	1257	0.25
74	B₂	1123	1123	6.03
75	B₂	1086	1086	0.02
76	B₂	1079	1079	0.01
77	B₂	1011	1011	0.09
78	B₂	914	914	2.43
79	B₂	461	461	0.10
80	B₂	402	402	0.05
81	B₂	162	162	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60833.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 60833.5 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 B2PLYP=FULLultrafine/6-311G*

A	B	C
0.31271	0.01153	0.01133

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.279	-0.479
C3	0.000	-1.279	-0.479
C4	0.000	2.558	0.360
C5	0.000	-2.558	0.360
C6	0.000	3.837	-0.478
C7	0.000	-3.837	-0.478
C8	0.000	5.109	0.370
C9	0.000	-5.109	0.370
H10	0.876	0.000	1.020
H11	-0.876	0.000	1.020
H12	0.876	1.279	-1.139
H13	-0.876	1.279	-1.139
H14	-0.876	-1.279	-1.139
H15	0.876	-1.279	-1.139
H16	0.876	2.558	1.020
H17	-0.876	2.558	1.020
H18	-0.876	-2.558	1.020
H19	0.876	-2.558	1.020
H20	-0.876	3.837	-1.137
H21	0.876	3.837	-1.137
H22	0.876	-3.837	-1.137
H23	-0.876	-3.837	-1.137
H24	0.000	6.006	-0.252
H25	-0.882	5.153	1.015
H26	0.882	5.153	1.015
H27	0.000	-6.006	-0.252
H28	0.882	-5.153	1.015
H29	-0.882	-5.153	1.015

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		1.5297	1.5297	2.5575	2.5575	3.9276	3.9276	5.1087	5.1087	1.0966	1.0966	2.1564	2.1564	2.1564	2.1564	2.7832	2.7832	2.7832	2.7832	4.2102	4.2102	4.2102	4.2102	6.0374	5.2684	5.2684	6.0374	5.2684	5.2684
C2	1.5297		2.5577	1.5295	3.9271	2.5583	5.1160	3.9229	6.4438	2.1563	2.1563	1.0966	1.0966	2.7829	2.7829	2.1566	2.1566	4.2115	4.2115	2.7822	2.7822	5.2313	5.2313	4.7329	4.2445	4.2445	7.2887	6.6613	6.6613
C3	1.5297	2.5577		3.9271	1.5295	5.1160	2.5583	6.4438	3.9229	2.1563	2.1563	2.7829	2.7829	1.0966	1.0966	4.2115	4.2115	2.1566	2.1566	5.2313	5.2313	2.7822	2.7822	7.2887	6.6613	6.6613	4.7329	4.2445	4.2445
C4	2.5575	1.5295	3.9271		5.1150	1.5296	6.4493	2.5512	7.6663	2.7827	2.7827	2.1561	2.1561	4.2109	4.2109	1.0967	1.0967	5.2318	5.2318	2.1546	2.1546	6.6250	6.6250	3.5027	2.8179	2.8179	8.5857	7.7880	7.7880
C5	2.5575	3.9271	1.5295	5.1150		6.4493	1.5296	7.6663	2.5512	2.7827	2.7827	4.2109	4.2109	2.1561	2.1561	5.2318	5.2318	1.0967	1.0967	6.6250	6.6250	2.1546	2.1546	8.5857	7.7880	7.7880	3.5027	2.8179	2.8179
C6	3.9276	2.5583	5.1160	1.5296	6.4493		7.6743	1.5285	8.9860	4.2112	4.2112	2.7837	2.7837	5.2324	5.2324	2.1556	2.1556	6.6264	6.6264	1.0956	1.0956	7.7515	7.7515	2.1809	2.1762	2.1762	9.8460	9.1554	9.1554
C7	3.9276	5.1160	2.5583	6.4493	1.5296	7.6743		8.9860	1.5285	4.2112	4.2112	5.2324	5.2324	2.7837	2.7837	6.6264	6.6264	2.1556	2.1556	7.7515	7.7515	1.0956	1.0956	9.8460	9.1554	9.1554	2.1809	2.1762	2.1762
C8	5.1087	3.9229	6.4438	2.5512	7.6663	1.5285	8.9860		10.2175	5.2239	5.2239	4.2085	4.2085	6.6216	6.6216	2.7741	2.7741	7.7440	7.7440	2.1575	2.1575	9.1135	9.1135	1.0922	1.0930	1.0930	11.1324	10.3194	10.3194
C9	5.1087	6.4438	3.9229	7.6663	2.5512	8.9860	1.5285	10.2175		5.2239	5.2239	6.6216	6.6216	4.2085	4.2085	7.7440	7.7440	2.7741	2.7741	9.1135	9.1135	2.1575	2.1575	11.1324	10.3194	10.3194	1.0922	1.0930	1.0930
H10	1.0966	2.1563	2.1563	2.7827	2.7827	4.2112	4.2112	5.2239	5.2239		1.7522	2.5089	3.0602	3.0602	2.5089	2.5581	3.1006	3.1006	2.5581	4.7368	4.4010	4.4010	4.7368	6.2017	5.4443	5.1527	6.2017	5.1527	5.4443
H11	1.0966	2.1563	2.1563	2.7827	2.7827	4.2112	4.2112	5.2239	5.2239	1.7522		3.0602	2.5089	2.5089	3.0602	3.1006	2.5581	2.5581	3.1006	4.4010	4.7368	4.7368	4.4010	6.2017	5.1527	5.4443	6.2017	5.4443	5.1527
H12	2.1564	1.0966	2.7829	2.1561	4.2109	2.7837	5.2324	4.2085	6.6216	2.5089	3.0602		1.7522	3.1004	2.5578	2.5091	3.0604	4.7384	4.4025	3.1000	2.5577	5.1155	5.4071	4.8889	4.7679	4.4321	7.3910	6.7825	7.0066
H13	2.1564	1.0966	2.7829	2.1561	4.2109	2.7837	5.2324	4.2085	6.6216	3.0602	2.5089	1.7522		2.5578	3.1004	3.0604	2.5091	4.4025	4.7384	2.5577	3.1000	5.4071	5.1155	4.8889	4.4321	4.7679	7.3910	7.0066	6.7825
H14	2.1564	2.7829	1.0966	4.2109	2.1561	5.2324	2.7837	6.6216	4.2085	3.0602	2.5089	3.1004	2.5578		1.7522	4.7384	4.4025	2.5091	3.0604	5.1155	5.4071	3.1000	2.5577	7.3910	6.7825	7.0066	4.8889	4.7679	4.4321
H15	2.1564	2.7829	1.0966	4.2109	2.1561	5.2324	2.7837	6.6216	4.2085	2.5089	3.0602	2.5578	3.1004	1.7522		4.4025	4.7384	3.0604	2.5091	5.4071	5.1155	2.5577	3.1000	7.3910	7.0066	6.7825	4.8889	4.4321	4.7679
H16	2.7832	2.1566	4.2115	1.0967	5.2318	2.1556	6.6264	2.7741	7.7440	2.5581	3.1006	2.5091	3.0604	4.7384	4.4025		1.7522	5.4079	5.1162	3.0582	2.5069	6.7485	6.9721	3.7784	3.1339	2.5946	8.7025	7.7108	7.9086
H17	2.7832	2.1566	4.2115	1.0967	5.2318	2.1556	6.6264	2.7741	7.7440	3.1006	2.5581	3.0604	2.5091	4.4025	4.7384	1.7522		5.1162	5.4079	2.5069	3.0582	6.9721	6.7485	3.7784	2.5946	3.1339	8.7025	7.9086	7.7108
H18	2.7832	4.2115	2.1566	5.2318	1.0967	6.6264	2.1556	7.7440	2.7741	3.1006	2.5581	4.7384	4.4025	2.5091	3.0604	5.4079	5.1162		1.7522	6.7485	6.9721	3.0582	2.5069	8.7025	7.7108	7.9086	3.7784	3.1339	2.5946
H19	2.7832	4.2115	2.1566	5.2318	1.0967	6.6264	2.1556	7.7440	2.7741	2.5581	3.1006	4.4025	4.7384	3.0604	2.5091	5.1162	5.4079	1.7522		6.9721	6.7485	2.5069	3.0582	8.7025	7.9086	7.7108	3.7784	2.5946	3.1339
H20	4.2102	2.7822	5.2313	2.1546	6.6250	1.0956	7.7515	2.1575	9.1135	4.7368	4.4010	3.1000	2.5577	5.1155	5.4071	3.0582	2.5069	6.7485	6.9721		1.7511	7.8705	7.6732	2.5012	2.5218	3.0736	9.9213	9.4086	9.2431
H21	4.2102	2.7822	5.2313	2.1546	6.6250	1.0956	7.7515	2.1575	9.1135	4.4010	4.7368	2.5577	3.1000	5.4071	5.1155	2.5069	3.0582	6.9721	6.7485	1.7511		7.6732	7.8705	2.5012	3.0736	2.5218	9.9213	9.2431	9.4086
H22	4.2102	5.2313	2.7822	6.6250	2.1546	7.7515	1.0956	9.1135	2.1575	4.4010	4.7368	5.1155	5.4071	3.1000	2.5577	6.7485	6.9721	3.0582	2.5069	7.8705	7.6732		1.7511	9.9213	9.4086	9.2431	2.5012	2.5218	3.0736
H23	4.2102	5.2313	2.7822	6.6250	2.1546	7.7515	1.0956	9.1135	2.1575	4.7368	4.4010	5.4071	5.1155	2.5577	3.1000	6.9721	6.7485	2.5069	3.0582	7.6732	7.8705	1.7511		9.9213	9.2431	9.4086	2.5012	3.0736	2.5218
H24	6.0374	4.7329	7.2887	3.5027	8.5857	2.1809	9.8460	1.0922	11.1324	6.2017	6.2017	4.8889	4.8889	7.3910	7.3910	3.7784	3.7784	8.7025	8.7025	2.5012	2.5012	9.9213	9.9213		1.7638	1.7638	12.0126	11.2652	11.2652
H25	5.2684	4.2445	6.6613	2.8179	7.7880	2.1762	9.1554	1.0930	10.3194	5.4443	5.1527	4.7679	4.4321	6.7825	7.0066	3.1339	2.5946	7.7108	7.9086	2.5218	3.0736	9.4086	9.2431	1.7638		1.7633	11.2652	10.4551	10.3054
H26	5.2684	4.2445	6.6613	2.8179	7.7880	2.1762	9.1554	1.0930	10.3194	5.1527	5.4443	4.4321	4.7679	7.0066	6.7825	2.5946	3.1339	7.9086	7.7108	3.0736	2.5218	9.2431	9.4086	1.7638	1.7633		11.2652	10.3054	10.4551
H27	6.0374	7.2887	4.7329	8.5857	3.5027	9.8460	2.1809	11.1324	1.0922	6.2017	6.2017	7.3910	7.3910	4.8889	4.8889	8.7025	8.7025	3.7784	3.7784	9.9213	9.9213	2.5012	2.5012	12.0126	11.2652	11.2652		1.7638	1.7638
H28	5.2684	6.6613	4.2445	7.7880	2.8179	9.1554	2.1762	10.3194	1.0930	5.1527	5.4443	6.7825	7.0066	4.7679	4.4321	7.7108	7.9086	3.1339	2.5946	9.4086	9.2431	2.5218	3.0736	11.2652	10.4551	10.3054	1.7638		1.7633
H29	5.2684	6.6613	4.2445	7.7880	2.8179	9.1554	2.1762	10.3194	1.0930	5.4443	5.1527	7.0066	6.7825	4.4321	4.7679	7.9086	7.7108	2.5946	3.1339	9.2431	9.4086	3.0736	2.5218	11.2652	10.3054	10.4551	1.7638	1.7633

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.443	C1	C2	H12	109.273
C1	C2	H13	109.273	C1	C3	C5	113.443
C1	C3	H14	109.273	C1	C3	H15	109.273
C2	C1	C3	113.443	C2	C1	H10	109.270
C2	C1	H11	109.270	C2	C4	C6	113.502
C2	C4	H16	109.300	C2	C4	H17	109.300
C3	C1	H10	109.270	C3	C1	H11	109.270
C3	C5	C7	113.502	C3	C5	H18	109.300
C3	C5	H19	109.300	C4	C2	H12	109.266
C4	C2	H13	109.266	C4	C6	C8	113.081
C4	C6	H20	109.204	C4	C6	H21	109.204
C5	C3	H14	109.266	C5	C3	H15	109.266
C5	C7	C9	113.081	C5	C7	H22	109.204
C5	C7	H23	109.204	C6	C4	H16	109.217
C6	C4	H17	109.217	C6	C8	H24	111.562
C6	C8	H25	111.140	C6	C8	H26	111.140
C7	C5	H14	96.620	C7	C5	H15	96.620
C7	C9	H27	111.562	C7	C9	H28	111.140
C7	C9	H29	111.140	C8	C6	H20	109.507
C8	C6	H21	109.507	C9	C7	H22	109.507
C9	C7	H23	109.507	H10	C1	H11	106.051
H12	C2	H13	106.055	H14	C3	H15	106.055
H16	C4	H17	106.033	H18	C5	H19	106.033
H20	C6	H21	106.098	H22	C7	H23	106.098
H24	C8	H25	107.637	H24	C8	H26	107.637
H25	C8	H26	107.535	H27	C9	H28	107.637
H27	C9	H29	107.637	H28	C9	H29	107.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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: B2PLYP=FULLultrafine/6-311G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)