CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-271.821486
Energy at 298.15K	-271.833766
HF Energy	-270.860265
Nuclear repulsion energy	307.812697

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3076	18.14
2	A'	3155	2986	29.36
3	A'	3151	2982	50.36
4	A'	3146	2977	4.06
5	A'	3098	2932	44.26
6	A'	3088	2923	30.93
7	A'	1685	1595	0.47
8	A'	1572	1487	0.91
9	A'	1546	1464	2.80
10	A'	1379	1305	0.23
11	A'	1358	1286	1.07
12	A'	1245	1178	0.51
13	A'	1180	1117	4.51
14	A'	1145	1083	0.81
15	A'	1076	1018	1.30
16	A'	1007	954	0.51
17	A'	992	939	0.18
18	A'	949	898	0.95
19	A'	918	869	4.54
20	A'	848	802	0.37
21	A'	804	761	3.54
22	A'	740	700	38.69
23	A'	488	462	0.97
24	A'	391	370	2.26
25	A"	3225	3052	7.85
26	A"	3143	2975	61.63
27	A"	3136	2968	4.06
28	A"	3087	2922	23.23
29	A"	1547	1464	0.72
30	A"	1409	1333	7.27
31	A"	1353	1281	2.77
32	A"	1327	1256	0.07
33	A"	1320	1249	0.38
34	A"	1277	1208	0.25
35	A"	1239	1173	0.08
36	A"	1171	1109	0.20
37	A"	1082	1024	0.49
38	A"	995	941	0.00
39	A"	974	922	0.06
40	A"	930	880	3.49
41	A"	868	822	2.89
42	A"	827	782	1.27
43	A"	684	648	0.30
44	A"	488	462	0.10
45	A"	256	243	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34271.8 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 32438.3 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 CCD/6-31G*

A	B	C
0.13142	0.11450	0.10043

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	0.792	0.000
C2	0.223	0.247	1.126
C3	0.223	0.247	-1.126
C4	-1.125	0.786	0.671
C5	-1.125	0.786	-0.671
C6	0.223	-1.273	0.779
C7	0.223	-1.273	-0.779
H8	1.194	1.885	0.000
H9	2.135	0.357	0.000
H10	0.512	0.479	2.156
H11	0.512	0.479	-2.156
H12	-1.961	1.007	1.331
H13	-1.961	1.007	-1.331
H14	1.124	-1.759	1.176
H15	1.124	-1.759	-1.176
H16	-0.645	-1.788	1.205
H17	-0.645	-1.788	-1.205

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5422	1.5422	2.3485	2.3485	2.3844	2.3844	1.0956	1.0986	2.2632	2.2632	3.3680	3.3680	2.8085	2.8085	3.3532	3.3532
C2	1.5422		2.2514	1.5214	2.3102	1.5591	2.4371	2.2121	2.2210	1.0948	3.3024	2.3214	3.3738	2.1992	3.1830	2.2142	3.2136
C3	1.5422	2.2514		2.3102	1.5214	2.4371	1.5591	2.2121	2.2210	3.3024	1.0948	3.3738	2.3214	3.1830	2.1992	3.2136	2.2142
C4	2.3485	1.5214	2.3102		1.3425	2.4638	2.8570	2.6523	3.3555	2.2312	3.2813	1.0875	2.1810	3.4335	3.8660	2.6727	3.2215
C5	2.3485	2.3102	1.5214	1.3425		2.8570	2.4638	2.6523	3.3555	3.2813	2.2312	2.1810	1.0875	3.8660	3.4335	3.2215	2.6727
C6	2.3844	1.5591	2.4371	2.4638	2.8570		1.5583	3.3948	2.6302	2.2470	3.4305	3.2050	3.7975	1.0975	2.2067	1.0957	2.2261
C7	2.3844	2.4371	1.5591	2.8570	2.4638	1.5583		3.3948	2.6302	3.4305	2.2470	3.7975	3.2050	2.2067	1.0975	2.2261	1.0957
H8	1.0956	2.2121	2.2121	2.6523	2.6523	3.3948	3.3948		1.7946	2.6628	2.6628	3.5348	3.5348	3.8297	3.8297	4.2812	4.2812
H9	1.0986	2.2210	2.2210	3.3555	3.3555	2.6302	2.6302	1.7946		2.7010	2.7010	4.3549	4.3549	2.6231	2.6231	3.7123	3.7123
H10	2.2632	1.0948	3.3024	2.2312	3.2813	2.2470	3.4305	2.6628	2.7010		4.3118	2.6596	4.3072	2.5183	4.0599	2.7174	4.2159
H11	2.2632	3.3024	1.0948	3.2813	2.2312	3.4305	2.2470	2.6628	2.7010	4.3118		4.3072	2.6596	4.0599	2.5183	4.2159	2.7174
H12	3.3680	2.3214	3.3738	1.0875	2.1810	3.2050	3.7975	3.5348	4.3549	2.6596	4.3072		2.6622	4.1457	4.8423	3.0918	3.9968
H13	3.3680	3.3738	2.3214	2.1810	1.0875	3.7975	3.2050	3.5348	4.3549	4.3072	2.6596	2.6622		4.8423	4.1457	3.9968	3.0918
H14	2.8085	2.1992	3.1830	3.4335	3.8660	1.0975	2.2067	3.8297	2.6231	2.5183	4.0599	4.1457	4.8423		2.3518	1.7695	2.9661
H15	2.8085	3.1830	2.1992	3.8660	3.4335	2.2067	1.0975	3.8297	2.6231	4.0599	2.5183	4.8423	4.1457	2.3518		2.9661	1.7695
H16	3.3532	2.2142	3.2136	2.6727	3.2215	1.0957	2.2261	4.2812	3.7123	2.7174	4.2159	3.0918	3.9968	1.7695	2.9661		2.4095
H17	3.3532	3.2136	2.2142	3.2215	2.6727	2.2261	1.0957	4.2812	3.7123	4.2159	2.7174	3.9968	3.0918	2.9661	1.7695	2.4095

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.094	C1	C2	C6	100.497
C1	C2	H10	117.229	C1	C3	C5	100.094
C1	C3	C7	100.497	C1	C3	H11	117.229
C2	C1	C3	93.758	C2	C1	H8	112.892
C2	C1	H9	113.430	C2	C4	C5	107.379
C2	C4	H12	124.865	C2	C6	C7	102.842
C2	C6	H14	110.551	C2	C6	H16	111.843
C3	C1	H8	112.892	C3	C1	H9	113.430
C3	C5	C4	107.379	C3	C5	H13	124.865
C3	C7	C6	102.842	C3	C7	H15	110.551
C3	C7	H17	111.843	C4	C2	C6	106.217
C4	C2	H10	116.088	C4	C5	H13	127.357
C5	C3	C7	106.217	C5	C3	H11	116.088
C5	C4	H12	127.357	C6	C2	H10	114.567
C6	C7	H15	111.193	C6	C7	H17	112.857
C7	C3	H11	114.567	C7	C6	H14	111.193
C7	C6	H16	112.857	H8	C1	H9	109.742
H14	C6	H16	107.575	H15	C7	H17	107.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: CCD/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 C7H10 (Norbornene)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)