CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-272.220557
Energy at 298.15K	-272.232818
HF Energy	-272.008012
Nuclear repulsion energy	305.662516

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3259	23.38
2	A'	3154	3154	13.90
3	A'	3150	3150	49.51
4	A'	3144	3144	35.25
5	A'	3088	3088	50.65
6	A'	3079	3079	35.40
7	A'	1632	1632	0.91
8	A'	1571	1571	0.81
9	A'	1546	1546	3.30
10	A'	1367	1367	0.16
11	A'	1330	1330	0.70
12	A'	1219	1219	0.43
13	A'	1178	1178	5.53
14	A'	1146	1146	0.78
15	A'	1070	1070	1.86
16	A'	992	992	0.46
17	A'	952	952	1.55
18	A'	917	917	1.49
19	A'	893	893	7.56
20	A'	844	844	0.74
21	A'	791	791	1.19
22	A'	746	746	44.78
23	A'	484	484	1.07
24	A'	393	393	2.38
25	A"	3229	3229	9.86
26	A"	3147	3147	71.65
27	A"	3127	3127	2.44
28	A"	3074	3074	28.10
29	A"	1554	1554	1.00
30	A"	1393	1393	8.97
31	A"	1343	1343	0.03
32	A"	1335	1335	0.06
33	A"	1322	1322	1.62
34	A"	1271	1271	0.47
35	A"	1202	1202	0.11
36	A"	1169	1169	0.34
37	A"	1085	1085	0.76
38	A"	989	989	0.00
39	A"	959	959	1.02
40	A"	932	932	2.46
41	A"	844	844	2.23
42	A"	810	810	1.98
43	A"	687	687	0.39
44	A"	493	493	0.12
45	A"	256	256	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34082.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34082.8 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/6-31G

A	B	C
0.12958	0.11261	0.09879

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.140	0.795	0.000
C2	0.222	0.250	1.136
C3	0.222	0.250	-1.136
C4	-1.132	0.797	0.676
C5	-1.132	0.797	-0.676
C6	0.222	-1.288	0.785
C7	0.222	-1.288	-0.785
H8	1.210	1.887	0.000
H9	2.144	0.354	0.000
H10	0.509	0.477	2.164
H11	0.509	0.477	-2.164
H12	-1.959	1.031	1.336
H13	-1.959	1.031	-1.336
H14	1.123	-1.770	1.182
H15	1.123	-1.770	-1.182
H16	-0.648	-1.798	1.207
H17	-0.648	-1.798	-1.207

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5594	1.5594	2.3703	2.3703	2.4080	2.4080	1.0934	1.0962	2.2767	2.2767	3.3831	3.3831	2.8250	2.8250	3.3734	3.3734
C2	1.5594		2.2726	1.5314	2.3276	1.5771	2.4604	2.2243	2.2347	1.0911	3.3208	2.3256	3.3883	2.2120	3.2038	2.2258	3.2312
C3	1.5594	2.2726		2.3276	1.5314	2.4604	1.5771	2.2243	2.2347	3.3208	1.0911	3.3883	2.3256	3.2038	2.2120	3.2312	2.2258
C4	2.3703	1.5314	2.3276		1.3519	2.4884	2.8834	2.6700	3.3736	2.2383	3.2957	1.0838	2.1880	3.4540	3.8891	2.6924	3.2423
C5	2.3703	2.3276	1.5314	1.3519		2.8834	2.4884	2.6700	3.3736	3.2957	2.2383	2.1880	1.0838	3.8891	3.4540	3.2423	2.6924
C6	2.4080	1.5771	2.4604	2.4884	2.8834		1.5693	3.4160	2.6465	2.2583	3.4486	3.2307	3.8250	1.0959	2.2159	1.0937	2.2326
C7	2.4080	2.4604	1.5771	2.8834	2.4884	1.5693		3.4160	2.6465	3.4486	2.2583	3.8250	3.2307	2.2159	1.0959	2.2326	1.0937
H8	1.0934	2.2243	2.2243	2.6700	2.6700	3.4160	3.4160		1.7943	2.6763	2.6763	3.5444	3.5444	3.8443	3.8443	4.2995	4.2995
H9	1.0962	2.2347	2.2347	3.3736	3.3736	2.6465	2.6465	1.7943		2.7149	2.7149	4.3675	4.3675	2.6371	2.6371	3.7260	3.7260
H10	2.2767	1.0911	3.3208	2.2383	3.2957	2.2583	3.4486	2.6763	2.7149		4.3284	2.6617	4.3186	2.5283	4.0771	2.7258	4.2283
H11	2.2767	3.3208	1.0911	3.2957	2.2383	3.4486	2.2583	2.6763	2.7149	4.3284		4.3186	2.6617	4.0771	2.5283	4.2283	2.7258
H12	3.3831	2.3256	3.3883	1.0838	2.1880	3.2307	3.8250	3.5444	4.3675	2.6617	4.3186		2.6721	4.1673	4.8664	3.1200	4.0231
H13	3.3831	3.3883	2.3256	2.1880	1.0838	3.8250	3.2307	3.5444	4.3675	4.3186	2.6617	2.6721		4.8664	4.1673	4.0231	3.1200
H14	2.8250	2.2120	3.2038	3.4540	3.8891	1.0959	2.2159	3.8443	2.6371	2.5283	4.0771	4.1673	4.8664		2.3635	1.7711	2.9736
H15	2.8250	3.2038	2.2120	3.8891	3.4540	2.2159	1.0959	3.8443	2.6371	4.0771	2.5283	4.8664	4.1673	2.3635		2.9736	1.7711
H16	3.3734	2.2258	3.2312	2.6924	3.2423	1.0937	2.2326	4.2995	3.7260	2.7258	4.2283	3.1200	4.0231	1.7711	2.9736		2.4141
H17	3.3734	3.2312	2.2258	3.2423	2.6924	2.2326	1.0937	4.2995	3.7260	4.2283	2.7258	4.0231	3.1200	2.9736	1.7711	2.4141

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.150	C1	C2	C6	100.298
C1	C2	H10	117.308	C1	C3	C5	100.150
C1	C3	C7	100.298	C1	C3	H11	117.308
C2	C1	C3	93.553	C2	C1	H8	112.772
C2	C1	H9	113.451	C2	C4	C5	107.495
C2	C4	H12	124.673	C2	C6	C7	102.884
C2	C6	H14	110.399	C2	C6	H16	111.615
C3	C1	H8	112.772	C3	C1	H9	113.451
C3	C5	C4	107.495	C3	C5	H13	124.673
C3	C7	C6	102.884	C3	C7	H15	110.399
C3	C7	H17	111.615	C4	C2	C6	106.351
C4	C2	H10	116.176	C4	C5	H13	127.518
C5	C3	C7	106.351	C5	C3	H11	116.176
C5	C4	H12	127.518	C6	C2	H10	114.406
C6	C7	H15	111.242	C6	C7	H17	112.717
C7	C3	H11	114.406	C7	C6	H14	111.242
C7	C6	H16	112.717	H8	C1	H9	110.055
H14	C6	H16	107.972	H15	C7	H17	107.972

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.224
2	C	-0.217
3	C	-0.217
4	C	-0.089
5	C	-0.089
6	C	-0.241
7	C	-0.241
8	H	0.140
9	H	0.124
10	H	0.122
11	H	0.122
12	H	0.136
13	H	0.136
14	H	0.133
15	H	0.133
16	H	0.135
17	H	0.135

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.069	-0.253	0.000	0.262
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.831	-0.375	0.000
y	-0.375	-45.262	0.000
z	0.000	0.000	-42.561

Traceless
	x	y	z
x	1.081	-0.375	0.000
y	-0.375	-2.566	0.000
z	0.000	0.000	1.485

Polar
3z²-r²	2.971
x²-y²	2.431
xy	-0.375
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.418	-0.667	0.000
y	-0.667	8.731	0.000
z	0.000	0.000	10.271

<r²> (average value of r²) Å²

<r²>	167.250
(<r²>)^1/2	12.933

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)