CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.456192
Energy at 298.15K
HF Energy	-272.117833
Nuclear repulsion energy	307.082025

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3114	16.71
2	A'	3137	3019	37.22
3	A'	3134	3016	46.48
4	A'	3131	3013	9.50
5	A'	3079	2963	56.29
6	A'	3063	2948	40.97
7	A'	1617	1556	3.78
8	A'	1510	1453	0.63
9	A'	1486	1430	4.51
10	A'	1321	1271	0.39
11	A'	1303	1254	1.26
12	A'	1182	1137	0.25
13	A'	1140	1097	4.78
14	A'	1105	1063	1.37
15	A'	1034	995	1.15
16	A'	977	941	0.65
17	A'	956	920	0.58
18	A'	916	882	0.80
19	A'	887	854	6.68
20	A'	819	788	0.30
21	A'	778	748	3.87
22	A'	721	694	45.58
23	A'	477	459	1.30
24	A'	380	365	3.09
25	A"	3211	3090	8.72
26	A"	3129	3011	73.60
27	A"	3118	3000	3.69
28	A"	3066	2950	28.49
29	A"	1487	1431	0.89
30	A"	1361	1310	8.48
31	A"	1295	1246	2.04
32	A"	1281	1233	0.33
33	A"	1266	1218	1.16
34	A"	1233	1186	0.44
35	A"	1182	1138	0.13
36	A"	1127	1084	0.35
37	A"	1043	1004	0.64
38	A"	957	921	0.00
39	A"	944	908	0.02
40	A"	916	882	4.71
41	A"	841	809	3.50
42	A"	801	771	1.60
43	A"	671	645	0.57
44	A"	481	463	0.14
45	A"	253	244	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33524.4 cm^-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 32260.5 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/aug-cc-pVDZ

A	B	C
0.13057	0.11405	0.10006

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	0.794	0.000
C2	0.223	0.251	1.130
C3	0.223	0.251	-1.130
C4	-1.127	0.786	0.675
C5	-1.127	0.786	-0.675
C6	0.223	-1.276	0.781
C7	0.223	-1.276	-0.781
H8	1.201	1.889	0.000
H9	2.136	0.349	0.000
H10	0.514	0.481	2.160
H11	0.514	0.481	-2.160
H12	-1.969	1.000	1.332
H13	-1.969	1.000	-1.332
H14	1.128	-1.757	1.177
H15	1.128	-1.757	-1.177
H16	-0.647	-1.790	1.206
H17	-0.647	-1.790	-1.206

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5472	1.5472	2.3562	2.3562	2.3913	2.3913	1.0971	1.0999	2.2684	2.2684	3.3795	3.3795	2.8096	2.8096	3.3604	3.3604
C2	1.5472		2.2592	1.5215	2.3162	1.5667	2.4458	2.2169	2.2240	1.0954	3.3108	2.3251	3.3798	2.2030	3.1895	2.2206	3.2217
C3	1.5472	2.2592		2.3162	1.5215	2.4458	1.5667	2.2169	2.2240	3.3108	1.0954	3.3798	2.3251	3.1895	2.2030	3.2217	2.2206
C4	2.3562	1.5215	2.3162		1.3499	2.4667	2.8621	2.6635	3.3609	2.2343	3.2901	1.0890	2.1866	3.4351	3.8702	2.6735	3.2253
C5	2.3562	2.3162	1.5215	1.3499		2.8621	2.4667	2.6635	3.3609	3.2901	2.2343	2.1866	1.0890	3.8702	3.4351	3.2253	2.6735
C6	2.3913	1.5667	2.4458	2.4667	2.8621		1.5612	3.4034	2.6291	2.2529	3.4382	3.2077	3.8009	1.0985	2.2097	1.0965	2.2287
C7	2.3913	2.4458	1.5667	2.8621	2.4667	1.5612		3.4034	2.6291	3.4382	2.2529	3.8009	3.2077	2.2097	1.0985	2.2287	1.0965
H8	1.0971	2.2169	2.2169	2.6635	2.6635	3.4034	3.4034		1.8012	2.6688	2.6688	3.5516	3.5516	3.8319	3.8319	4.2903	4.2903
H9	1.0999	2.2240	2.2240	3.3609	3.3609	2.6291	2.6291	1.8012		2.7050	2.7050	4.3646	4.3646	2.6153	2.6153	3.7121	3.7121
H10	2.2684	1.0954	3.3108	2.2343	3.2901	2.2529	3.4382	2.6688	2.7050		4.3209	2.6684	4.3161	2.5201	4.0650	2.7235	4.2234
H11	2.2684	3.3108	1.0954	3.2901	2.2343	3.4382	2.2529	2.6688	2.7050	4.3209		4.3161	2.6684	4.0650	2.5201	4.2234	2.7235
H12	3.3795	2.3251	3.3798	1.0890	2.1866	3.2077	3.8009	3.5516	4.3646	2.6684	4.3161		2.6634	4.1489	4.8460	3.0902	3.9965
H13	3.3795	3.3798	2.3251	2.1866	1.0890	3.8009	3.2077	3.5516	4.3646	4.3161	2.6684	2.6634		4.8460	4.1489	3.9965	3.0902
H14	2.8096	2.2030	3.1895	3.4351	3.8702	1.0985	2.2097	3.8319	2.6153	2.5201	4.0650	4.1489	4.8460		2.3545	1.7752	2.9714
H15	2.8096	3.1895	2.2030	3.8702	3.4351	2.2097	1.0985	3.8319	2.6153	4.0650	2.5201	4.8460	4.1489	2.3545		2.9714	1.7752
H16	3.3604	2.2206	3.2217	2.6735	3.2253	1.0965	2.2287	4.2903	3.7121	2.7235	4.2234	3.0902	3.9965	1.7752	2.9714		2.4116
H17	3.3604	3.2217	2.2206	3.2253	2.6735	2.2287	1.0965	4.2903	3.7121	4.2234	2.7235	3.9965	3.0902	2.9714	1.7752	2.4116

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.310	C1	C2	C6	100.334
C1	C2	H10	117.252	C1	C3	C5	100.310
C1	C3	C7	100.334	C1	C3	H11	117.252
C2	C1	C3	93.790	C2	C1	H8	112.833
C2	C1	H9	113.233	C2	C4	C5	107.387
C2	C4	H12	125.092	C2	C6	C7	102.872
C2	C6	H14	110.258	C2	C6	H16	111.766
C3	C1	H8	112.833	C3	C1	H9	113.233
C3	C5	C4	107.387	C3	C5	H13	125.092
C3	C7	C6	102.872	C3	C7	H15	110.258
C3	C7	H17	111.766	C4	C2	C6	106.007
C4	C2	H10	116.305	C4	C5	H13	127.089
C5	C3	C7	106.007	C5	C3	H11	116.305
C5	C4	H12	127.089	C6	C2	H10	114.454
C6	C7	H15	111.168	C6	C7	H17	112.816
C7	C3	H11	114.454	C7	C6	H14	111.168
C7	C6	H16	112.816	H8	C1	H9	110.140
H14	C6	H16	107.946	H15	C7	H17	107.946

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)