CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-272.596413
Energy at 298.15K	-272.608653
HF Energy	-272.181299
Nuclear repulsion energy	308.990477

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=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3090	16.24
2	A'	3131	2992	11.05
3	A'	3128	2990	53.62
4	A'	3123	2985	22.42
5	A'	3080	2944	52.97
6	A'	3064	2928	38.68
7	A'	1628	1556	2.06
8	A'	1528	1460	0.74
9	A'	1503	1437	4.51
10	A'	1338	1279	0.44
11	A'	1319	1260	1.22
12	A'	1196	1143	0.18
13	A'	1156	1105	4.95
14	A'	1122	1072	1.15
15	A'	1044	998	1.26
16	A'	984	940	0.55
17	A'	955	913	0.95
18	A'	920	879	0.79
19	A'	890	851	6.70
20	A'	827	790	0.34
21	A'	783	749	3.73
22	A'	734	702	41.37
23	A'	479	458	1.03
24	A'	382	365	2.62
25	A"	3207	3066	8.16
26	A"	3126	2988	69.65
27	A"	3110	2972	4.01
28	A"	3067	2932	26.01
29	A"	1506	1439	0.98
30	A"	1377	1316	9.59
31	A"	1310	1252	1.49
32	A"	1304	1246	0.19
33	A"	1293	1236	1.39
34	A"	1247	1192	0.50
35	A"	1196	1143	0.19
36	A"	1148	1098	0.33
37	A"	1060	1014	0.79
38	A"	973	930	0.02
39	A"	962	919	1.18
40	A"	930	889	3.65
41	A"	848	810	3.19
42	A"	807	772	1.68
43	A"	680	650	0.60
44	A"	488	467	0.15
45	A"	256	245	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33720.3 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 32229.8 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=FULL/cc-pVTZ

A	B	C
0.13218	0.11531	0.10126

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.125	0.790	0.000
C2	0.222	0.251	1.123
C3	0.222	0.251	-1.123
C4	-1.121	0.782	0.668
C5	-1.121	0.782	-0.668
C6	0.222	-1.270	0.777
C7	0.222	-1.270	-0.777
H8	1.196	1.875	0.000
H9	2.122	0.349	0.000
H10	0.508	0.478	2.145
H11	0.508	0.478	-2.145
H12	-1.954	0.994	1.319
H13	-1.954	0.994	-1.319
H14	1.118	-1.748	1.169
H15	1.118	-1.748	-1.169
H16	-0.640	-1.780	1.199
H17	-0.640	-1.780	-1.199

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5392	1.5392	2.3438	2.3438	2.3795	2.3795	1.0871	1.0899	2.2537	2.2537	3.3565	3.3565	2.7937	2.7937	3.3401	3.3401
C2	1.5392		2.2463	1.5137	2.3009	1.5593	2.4333	2.2018	2.2098	1.0852	3.2885	2.3075	3.3545	2.1904	3.1699	2.2068	3.2024
C3	1.5392	2.2463		2.3009	1.5137	2.4333	1.5593	2.2018	2.2098	3.2885	1.0852	3.3545	2.3075	3.1699	2.1904	3.2024	2.2068
C4	2.3438	1.5137	2.3009		1.3369	2.4540	2.8458	2.6473	3.3394	2.2192	3.2649	1.0784	2.1659	3.4145	3.8449	2.6593	3.2058
C5	2.3438	2.3009	1.5137	1.3369		2.8458	2.4540	2.6473	3.3394	3.2649	2.2192	2.1659	1.0784	3.8449	3.4145	3.2058	2.6593
C6	2.3795	1.5593	2.4333	2.4540	2.8458		1.5534	3.3822	2.6145	2.2382	3.4166	3.1861	3.7750	1.0886	2.1944	1.0866	2.2146
C7	2.3795	2.4333	1.5593	2.8458	2.4540	1.5534		3.3822	2.6145	3.4166	2.2382	3.7750	3.1861	2.1944	1.0886	2.2146	1.0866
H8	1.0871	2.2018	2.2018	2.6473	2.6473	3.3822	3.3822		1.7850	2.6503	2.6503	3.5267	3.5267	3.8070	3.8070	4.2615	4.2615
H9	1.0899	2.2098	2.2098	3.3394	3.3394	2.6145	2.6145	1.7850		2.6877	2.6877	4.3327	4.3327	2.6021	2.6021	3.6876	3.6876
H10	2.2537	1.0852	3.2885	2.2192	3.2649	2.2382	3.4166	2.6503	2.6877		4.2899	2.6472	4.2812	2.5061	4.0381	2.7039	4.1947
H11	2.2537	3.2885	1.0852	3.2649	2.2192	3.4166	2.2382	2.6503	2.6877	4.2899		4.2812	2.6472	4.0381	2.5061	4.1947	2.7039
H12	3.3565	2.3075	3.3545	1.0784	2.1659	3.1861	3.7750	3.5267	4.3327	2.6472	4.2812		2.6390	4.1199	4.8106	3.0712	3.9697
H13	3.3565	3.3545	2.3075	2.1659	1.0784	3.7750	3.1861	3.5267	4.3327	4.2812	2.6472	2.6390		4.8106	4.1199	3.9697	3.0712
H14	2.7937	2.1904	3.1699	3.4145	3.8449	1.0886	2.1944	3.8070	2.6021	2.5061	4.0381	4.1199	4.8106		2.3371	1.7584	2.9487
H15	2.7937	3.1699	2.1904	3.8449	3.4145	2.1944	1.0886	3.8070	2.6021	4.0381	2.5061	4.8106	4.1199	2.3371		2.9487	1.7584
H16	3.3401	2.2068	3.2024	2.6593	3.2058	1.0866	2.2146	4.2615	3.6876	2.7039	4.1947	3.0712	3.9697	1.7584	2.9487		2.3973
H17	3.3401	3.2024	2.2068	3.2058	2.6593	2.2146	1.0866	4.2615	3.6876	4.1947	2.7039	3.9697	3.0712	2.9487	1.7584	2.3973

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.295	C1	C2	C6	100.337
C1	C2	H10	117.303	C1	C3	C5	100.295
C1	C3	C7	100.337	C1	C3	H11	117.303
C2	C1	C3	93.723	C2	C1	H8	112.800
C2	C1	H9	113.287	C2	C4	C5	107.482
C2	C4	H12	124.951	C2	C6	C7	102.838
C2	C6	H14	110.371	C2	C6	H16	111.794
C3	C1	H8	112.800	C3	C1	H9	113.287
C3	C5	C4	107.482	C3	C5	H13	124.951
C3	C7	C6	102.838	C3	C7	H15	110.371
C3	C7	H17	111.794	C4	C2	C6	105.978
C4	C2	H10	116.301	C4	C5	H13	127.136
C5	C3	C7	105.978	C5	C3	H11	116.301
C5	C4	H12	127.136	C6	C2	H10	114.443
C6	C7	H15	111.099	C6	C7	H17	112.850
C7	C3	H11	114.443	C7	C6	H14	111.099
C7	C6	H16	112.850	H8	C1	H9	110.154
H14	C6	H16	107.880	H15	C7	H17	107.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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 C7H10 (Norbornene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)