CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-272.659226
Energy at 298.15K	-272.671471
HF Energy	-272.659226
Nuclear repulsion energy	305.866728

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3122	24.86
2	A'	3138	3019	13.46
3	A'	3133	3014	49.25
4	A'	3126	3007	41.47
5	A'	3072	2956	53.11
6	A'	3064	2948	37.83
7	A'	1648	1585	1.11
8	A'	1555	1496	0.92
9	A'	1532	1474	3.54
10	A'	1354	1303	0.19
11	A'	1321	1271	0.64
12	A'	1208	1162	0.39
13	A'	1170	1126	5.64
14	A'	1139	1096	0.86
15	A'	1062	1022	1.87
16	A'	987	950	0.46
17	A'	946	910	1.58
18	A'	911	877	1.52
19	A'	887	853	8.23
20	A'	837	805	0.82
21	A'	786	756	1.10
22	A'	746	717	43.29
23	A'	486	468	1.03
24	A'	393	378	2.34
25	A"	3216	3094	10.31
26	A"	3131	3012	77.73
27	A"	3108	2990	2.75
28	A"	3058	2941	29.22
29	A"	1537	1479	1.10
30	A"	1385	1332	9.16
31	A"	1332	1282	0.11
32	A"	1326	1276	0.10
33	A"	1310	1260	1.65
34	A"	1259	1212	0.51
35	A"	1195	1150	0.17
36	A"	1160	1116	0.37
37	A"	1078	1037	0.95
38	A"	983	946	0.00
39	A"	970	934	1.80
40	A"	929	894	1.92
41	A"	842	810	2.17
42	A"	807	776	2.11
43	A"	687	661	0.46
44	A"	494	475	0.14
45	A"	259	249	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33905.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 32617.1 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 B3LYP/6-31G

A	B	C
0.12981	0.11269	0.09896

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

Geometric Data calculated at B3LYP/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	1.135
C3	0.222	0.250	-1.135
C4	-1.131	0.797	0.673
C5	-1.131	0.797	-0.673
C6	0.222	-1.287	0.784
C7	0.222	-1.287	-0.784
H8	1.213	1.886	0.000
H9	2.143	0.352	0.000
H10	0.509	0.476	2.163
H11	0.509	0.476	-2.163
H12	-1.958	1.031	1.334
H13	-1.958	1.031	-1.334
H14	1.122	-1.770	1.182
H15	1.122	-1.770	-1.182
H16	-0.648	-1.799	1.207
H17	-0.648	-1.799	-1.207

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5583	1.5583	2.3688	2.3688	2.4069	2.4069	1.0938	1.0964	2.2757	2.2757	3.3812	3.3812	2.8236	2.8236	3.3736	3.3736
C2	1.5583		2.2700	1.5302	2.3235	1.5772	2.4589	2.2243	2.2342	1.0914	3.3184	2.3236	3.3847	2.2120	3.2029	2.2273	3.2313
C3	1.5583	2.2700		2.3235	1.5302	2.4589	1.5772	2.2243	2.2342	3.3184	1.0914	3.3847	2.3236	3.2029	2.2120	3.2313	2.2273
C4	2.3688	1.5302	2.3235		1.3466	2.4872	2.8805	2.6713	3.3723	2.2389	3.2923	1.0840	2.1837	3.4529	3.8866	2.6940	3.2417
C5	2.3688	2.3235	1.5302	1.3466		2.8805	2.4872	2.6713	3.3723	3.2923	2.2389	2.1837	1.0840	3.8866	3.4529	3.2417	2.6940
C6	2.4069	1.5772	2.4589	2.4872	2.8805		1.5677	3.4160	2.6451	2.2575	3.4466	3.2292	3.8224	1.0964	2.2153	1.0940	2.2320
C7	2.4069	2.4589	1.5772	2.8805	2.4872	1.5677		3.4160	2.6451	3.4466	2.2575	3.8224	3.2292	2.2153	1.0964	2.2320	1.0940
H8	1.0938	2.2243	2.2243	2.6713	2.6713	3.4160	3.4160		1.7935	2.6763	2.6763	3.5451	3.5451	3.8430	3.8430	4.3013	4.3013
H9	1.0964	2.2342	2.2342	3.3723	3.3723	2.6451	2.6451	1.7935		2.7139	2.7139	4.3657	4.3657	2.6348	2.6348	3.7252	3.7252
H10	2.2757	1.0914	3.3184	2.2389	3.2923	2.2575	3.4466	2.6763	2.7139		4.3264	2.6610	4.3157	2.5266	4.0755	2.7259	4.2280
H11	2.2757	3.3184	1.0914	3.2923	2.2389	3.4466	2.2575	2.6763	2.7139	4.3264		4.3157	2.6610	4.0755	2.5266	4.2280	2.7259
H12	3.3812	2.3236	3.3847	1.0840	2.1837	3.2292	3.8224	3.5451	4.3657	2.6610	4.3157		2.6684	4.1657	4.8642	3.1212	4.0230
H13	3.3812	3.3847	2.3236	2.1837	1.0840	3.8224	3.2292	3.5451	4.3657	4.3157	2.6610	2.6684		4.8642	4.1657	4.0230	3.1212
H14	2.8236	2.2120	3.2029	3.4529	3.8866	1.0964	2.2153	3.8430	2.6348	2.5266	4.0755	4.1657	4.8642		2.3636	1.7705	2.9734
H15	2.8236	3.2029	2.2120	3.8866	3.4529	2.2153	1.0964	3.8430	2.6348	4.0755	2.5266	4.8642	4.1657	2.3636		2.9734	1.7705
H16	3.3736	2.2273	3.2313	2.6940	3.2417	1.0940	2.2320	4.3013	3.7252	2.7259	4.2280	3.1212	4.0230	1.7705	2.9734		2.4144
H17	3.3736	3.2313	2.2273	3.2417	2.6940	2.2320	1.0940	4.3013	3.7252	4.2280	2.7259	4.0230	3.1212	2.9734	1.7705	2.4144

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.164	C1	C2	C6	100.280
C1	C2	H10	117.290	C1	C3	C5	100.164
C1	C3	C7	100.280	C1	C3	H11	117.290
C2	C1	C3	93.499	C2	C1	H8	112.837
C2	C1	H9	113.480	C2	C4	C5	107.560
C2	C4	H12	124.567	C2	C6	C7	102.864
C2	C6	H14	110.361	C2	C6	H16	111.704
C3	C1	H8	112.837	C3	C1	H9	113.480
C3	C5	C4	107.560	C3	C5	H13	124.567
C3	C7	C6	102.864	C3	C7	H15	110.361
C3	C7	H17	111.704	C4	C2	C6	106.325
C4	C2	H10	116.304	C4	C5	H13	127.566
C5	C3	C7	106.325	C5	C3	H11	116.304
C5	C4	H12	127.566	C6	C2	H10	114.318
C6	C7	H15	111.284	C6	C7	H17	112.766
C7	C3	H11	114.318	C7	C6	H14	111.284
C7	C6	H16	112.766	H8	C1	H9	109.943
H14	C6	H16	107.858	H15	C7	H17	107.858

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	C	-0.195
3	C	-0.195
4	C	-0.078
5	C	-0.078
6	C	-0.232
7	C	-0.232
8	H	0.133
9	H	0.118
10	H	0.109
11	H	0.109
12	H	0.122
13	H	0.122
14	H	0.127
15	H	0.127
16	H	0.129
17	H	0.129

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

	x	y	z	Total
	0.079	-0.263	0.000	0.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.338	-0.379	0.000
y	-0.379	-44.727	0.000
z	0.000	0.000	-42.078

Traceless
	x	y	z
x	1.065	-0.379	0.000
y	-0.379	-2.519	0.000
z	0.000	0.000	1.454

Polar
3z²-r²	2.908
x²-y²	2.389
xy	-0.379
xz	0.000
yz	0.000

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

	x	y	z
x	9.485	-0.683	0.000
y	-0.683	8.815	0.000
z	0.000	0.000	10.365

<r²> (average value of r²) Å²

<r²>	166.770
(<r²>)^1/2	12.914

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)