CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-272.057011
Energy at 298.15K	-272.069276
HF Energy	-270.890651
Nuclear repulsion energy	308.094655

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3091	13.75
2	A'	3162	2996	26.53
3	A'	3160	2994	36.05
4	A'	3155	2989	10.23
5	A'	3106	2943	41.92
6	A'	3091	2929	29.83
7	A'	1659	1572	0.61
8	A'	1544	1463	0.52
9	A'	1519	1440	2.03
10	A'	1361	1289	0.45
11	A'	1345	1274	0.56
12	A'	1227	1163	0.41
13	A'	1170	1109	3.65
14	A'	1132	1072	0.83
15	A'	1062	1007	1.10
16	A'	995	943	0.52
17	A'	981	930	0.19
18	A'	942	893	0.69
19	A'	910	862	3.96
20	A'	833	789	0.33
21	A'	794	752	5.72
22	A'	745	706	30.11
23	A'	480	454	0.74
24	A'	384	364	1.61
25	A"	3237	3067	5.34
26	A"	3155	2989	58.96
27	A"	3143	2978	2.54
28	A"	3094	2931	21.66
29	A"	1519	1439	0.34
30	A"	1393	1320	7.45
31	A"	1339	1268	1.85
32	A"	1312	1243	0.19
33	A"	1307	1238	0.36
34	A"	1266	1200	0.23
35	A"	1225	1161	0.16
36	A"	1161	1100	0.26
37	A"	1072	1015	0.70
38	A"	984	933	0.01
39	A"	968	917	0.11
40	A"	945	896	3.81
41	A"	861	816	2.76
42	A"	817	774	1.33
43	A"	679	643	0.47
44	A"	484	459	0.13
45	A"	251	238	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34115.8 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 32321.3 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 QCISD/6-31G(2df,p)

A	B	C
0.13154	0.11461	0.10064

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	0.791	0.000
C2	0.223	0.249	1.125
C3	0.223	0.249	-1.125
C4	-1.127	0.784	0.670
C5	-1.127	0.784	-0.670
C6	0.223	-1.272	0.779
C7	0.223	-1.272	-0.779
H8	1.199	1.881	0.000
H9	2.129	0.349	0.000
H10	0.510	0.479	2.151
H11	0.510	0.479	-2.151
H12	-1.957	1.003	1.328
H13	-1.957	1.003	-1.328
H14	1.123	-1.754	1.172
H15	1.123	-1.754	-1.172
H16	-0.642	-1.785	1.202
H17	-0.642	-1.785	-1.202

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	2.3518	2.3518	2.3836	2.3836	1.0918	1.0948	2.2593	2.2593	3.3654	3.3654	2.8019	2.8019	3.3490	3.3490
C2	1.5422		2.2503	1.5221	2.3090	1.5593	2.4370	2.2094	2.2156	1.0894	3.2964	2.3163	3.3680	2.1957	3.1773	2.2118	3.2094
C3	1.5422	2.2503		2.3090	1.5221	2.4370	1.5593	2.2094	2.2156	3.2964	1.0894	3.3680	2.3163	3.1773	2.1957	3.2094	2.2118
C4	2.3518	1.5221	2.3090		1.3398	2.4623	2.8550	2.6568	3.3525	2.2282	3.2753	1.0822	2.1750	3.4285	3.8594	2.6684	3.2157
C5	2.3518	2.3090	1.5221	1.3398		2.8550	2.4623	2.6568	3.3525	3.2753	2.2282	2.1750	1.0822	3.8594	3.4285	3.2157	2.6684
C6	2.3836	1.5593	2.4370	2.4623	2.8550		1.5587	3.3908	2.6208	2.2421	3.4251	3.1988	3.7912	1.0933	2.2019	1.0915	2.2221
C7	2.3836	2.4370	1.5593	2.8550	2.4623	1.5587		3.3908	2.6208	3.4251	2.2421	3.7912	3.1988	2.2019	1.0933	2.2221	1.0915
H8	1.0918	2.2094	2.2094	2.6568	2.6568	3.3908	3.3908		1.7917	2.6581	2.6581	3.5349	3.5349	3.8196	3.8196	4.2748	4.2748
H9	1.0948	2.2156	2.2156	3.3525	3.3525	2.6208	2.6208	1.7917		2.6952	2.6952	4.3464	4.3464	2.6096	2.6096	3.6991	3.6991
H10	2.2593	1.0894	3.2964	2.2282	3.2753	2.2421	3.4251	2.6581	2.6952		4.3013	2.6530	4.2972	2.5136	4.0495	2.7118	4.2062
H11	2.2593	3.2964	1.0894	3.2753	2.2282	3.4251	2.2421	2.6581	2.6952	4.3013		4.2972	2.6530	4.0495	2.5136	4.2062	2.7118
H12	3.3654	2.3163	3.3680	1.0822	2.1750	3.1988	3.7912	3.5349	4.3464	2.6530	4.2972		2.6567	4.1367	4.8310	3.0856	3.9882
H13	3.3654	3.3680	2.3163	2.1750	1.0822	3.7912	3.1988	3.5349	4.3464	4.2972	2.6530	2.6567		4.8310	4.1367	3.9882	3.0856
H14	2.8019	2.1957	3.1773	3.4285	3.8594	1.0933	2.2019	3.8196	2.6096	2.5136	4.0495	4.1367	4.8310		2.3436	1.7657	2.9581
H15	2.8019	3.1773	2.1957	3.8594	3.4285	2.2019	1.0933	3.8196	2.6096	4.0495	2.5136	4.8310	4.1367	2.3436		2.9581	1.7657
H16	3.3490	2.2118	3.2094	2.6684	3.2157	1.0915	2.2221	4.2748	3.6991	2.7118	4.2062	3.0856	3.9882	1.7657	2.9581		2.4035
H17	3.3490	3.2094	2.2118	3.2157	2.6684	2.2221	1.0915	4.2748	3.6991	4.2062	2.7118	3.9882	3.0856	2.9581	1.7657	2.4035

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.255	C1	C2	C6	100.445
C1	C2	H10	117.267	C1	C3	C5	100.255
C1	C3	C7	100.445	C1	C3	H11	117.267
C2	C1	C3	93.704	C2	C1	H8	112.917
C2	C1	H9	113.237	C2	C4	C5	107.403
C2	C4	H12	124.742	C2	C6	C7	102.813
C2	C6	H14	110.505	C2	C6	H16	111.888
C3	C1	H8	112.917	C3	C1	H9	113.237
C3	C5	C4	107.403	C3	C5	H13	124.742
C3	C7	C6	102.813	C3	C7	H15	110.505
C3	C7	H17	111.888	C4	C2	C6	106.078
C4	C2	H10	116.144	C4	C5	H13	127.474
C5	C3	C7	106.078	C5	C3	H11	116.144
C5	C4	H12	127.474	C6	C2	H10	114.500
C6	C7	H15	111.036	C6	C7	H17	112.767
C7	C3	H11	114.500	C7	C6	H14	111.036
C7	C6	H16	112.767	H8	C1	H9	110.060
H14	C6	H16	107.831	H15	C7	H17	107.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)