CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-271.164025
Energy at 298.15K	-271.176254
HF Energy	-271.164025
Nuclear repulsion energy	306.712497

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3120	14.93
2	A'	3162	3033	8.25
3	A'	3153	3025	32.92
4	A'	3148	3020	20.52
5	A'	3089	2964	37.38
6	A'	3080	2955	27.23
7	A'	1642	1575	0.60
8	A'	1552	1489	2.32
9	A'	1520	1458	5.90
10	A'	1345	1290	1.39
11	A'	1318	1264	1.87
12	A'	1203	1155	0.52
13	A'	1183	1135	8.53
14	A'	1140	1093	0.98
15	A'	1052	1009	2.67
16	A'	988	948	0.70
17	A'	949	911	2.59
18	A'	916	879	1.09
19	A'	891	855	9.27
20	A'	832	798	1.15
21	A'	790	758	4.36
22	A'	745	714	50.29
23	A'	475	456	1.75
24	A'	394	378	3.56
25	A"	3222	3092	5.80
26	A"	3155	3027	46.74
27	A"	3131	3004	1.71
28	A"	3076	2951	21.55
29	A"	1531	1469	2.77
30	A"	1377	1321	15.77
31	A"	1327	1273	1.12
32	A"	1320	1267	0.07
33	A"	1306	1253	4.28
34	A"	1264	1212	0.90
35	A"	1196	1147	0.22
36	A"	1166	1119	0.42
37	A"	1071	1028	0.89
38	A"	988	948	0.00
39	A"	978	939	2.02
40	A"	931	893	1.29
41	A"	848	814	3.72
42	A"	814	781	2.69
43	A"	691	663	0.31
44	A"	494	473	0.15
45	A"	249	239	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33975.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 32596.1 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 B3PW91/3-21G*

A	B	C
0.12952	0.11386	0.10020

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.134	0.807	0.000
C2	0.227	0.257	1.136
C3	0.227	0.257	-1.136
C4	-1.136	0.770	0.671
C5	-1.136	0.770	-0.671
C6	0.227	-1.275	0.784
C7	0.227	-1.275	-0.784
H8	1.180	1.901	0.000
H9	2.138	0.367	0.000
H10	0.513	0.490	2.162
H11	0.513	0.490	-2.162
H12	-1.970	0.981	1.329
H13	-1.970	0.981	-1.329
H14	1.133	-1.755	1.174
H15	1.133	-1.755	-1.174
H16	-0.649	-1.780	1.202
H17	-0.649	-1.780	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5541	1.5541	2.3670	2.3670	2.4028	2.4028	1.0943	1.0965	2.2715	2.2715	3.3804	3.3804	2.8180	2.8180	3.3637	3.3637
C2	1.5541		2.2716	1.5289	2.3205	1.5719	2.4560	2.2137	2.2256	1.0903	3.3182	2.3211	3.3801	2.2060	3.1938	2.2178	3.2215
C3	1.5541	2.2716		2.3205	1.5289	2.4560	1.5719	2.2137	2.2256	3.3182	1.0903	3.3801	2.3211	3.1938	2.2060	3.2215	2.2178
C4	2.3670	1.5289	2.3205		1.3415	2.4605	2.8560	2.6629	3.3660	2.2408	3.2895	1.0830	2.1767	3.4313	3.8631	2.6496	3.2007
C5	2.3670	2.3205	1.5289	1.3415		2.8560	2.4605	2.6629	3.3660	3.2895	2.2408	2.1767	1.0830	3.8631	3.4313	3.2007	2.6496
C6	2.4028	1.5719	2.4560	2.4605	2.8560		1.5676	3.4071	2.6385	2.2574	3.4458	3.1959	3.7921	1.0964	2.2097	1.0938	2.2279
C7	2.4028	2.4560	1.5719	2.8560	2.4605	1.5676		3.4071	2.6385	3.4458	2.2574	3.7921	3.1959	2.2097	1.0964	2.2279	1.0938
H8	1.0943	2.2137	2.2137	2.6629	2.6629	3.4071	3.4071		1.8083	2.6662	2.6662	3.5400	3.5400	3.8393	3.8393	4.2817	4.2817
H9	1.0965	2.2256	2.2256	3.3660	3.3660	2.6385	2.6385	1.8083		2.7071	2.7071	4.3606	4.3606	2.6246	2.6246	3.7172	3.7172
H10	2.2715	1.0903	3.3182	2.2408	3.2895	2.2574	3.4458	2.6662	2.7071		4.3236	2.6645	4.3116	2.5291	4.0679	2.7244	4.2205
H11	2.2715	3.3182	1.0903	3.2895	2.2408	3.4458	2.2574	2.6662	2.7071	4.3236		4.3116	2.6645	4.0679	2.5291	4.2205	2.7244
H12	3.3804	2.3211	3.3801	1.0830	2.1767	3.1959	3.7921	3.5400	4.3606	2.6645	4.3116		2.6576	4.1391	4.8345	3.0631	3.9711
H13	3.3804	3.3801	2.3211	2.1767	1.0830	3.7921	3.1959	3.5400	4.3606	4.3116	2.6645	2.6576		4.8345	4.1391	3.9711	3.0631
H14	2.8180	2.2060	3.1938	3.4313	3.8631	1.0964	2.2097	3.8393	2.6246	2.5291	4.0679	4.1391	4.8345		2.3479	1.7820	2.9695
H15	2.8180	3.1938	2.2060	3.8631	3.4313	2.2097	1.0964	3.8393	2.6246	4.0679	2.5291	4.8345	4.1391	2.3479		2.9695	1.7820
H16	3.3637	2.2178	3.2215	2.6496	3.2007	1.0938	2.2279	4.2817	3.7172	2.7244	4.2205	3.0631	3.9711	1.7820	2.9695		2.4032
H17	3.3637	3.2215	2.2178	3.2007	2.6496	2.2279	1.0938	4.2817	3.7172	4.2205	2.7244	3.9711	3.0631	2.9695	1.7820	2.4032

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.300	C1	C2	C6	100.464
C1	C2	H10	117.321	C1	C3	C5	100.300
C1	C3	C7	100.464	C1	C3	H11	117.321
C2	C1	C3	93.912	C2	C1	H8	112.247
C2	C1	H9	113.074	C2	C4	C5	107.709
C2	C4	H12	124.537	C2	C6	C7	102.941
C2	C6	H14	110.260	C2	C6	H16	111.341
C3	C1	H8	112.247	C3	C1	H9	113.074
C3	C5	C4	107.709	C3	C5	H13	124.537
C3	C7	C6	102.941	C3	C7	H15	110.260
C3	C7	H17	111.341	C4	C2	C6	105.020
C4	C2	H10	116.638	C4	C5	H13	127.420
C5	C3	C7	105.020	C5	C3	H11	116.638
C5	C4	H12	127.420	C6	C2	H10	114.771
C6	C7	H15	110.848	C6	C7	H17	112.458
C7	C3	H11	114.771	C7	C6	H14	110.848
C7	C6	H16	112.458	H8	C1	H9	111.267
H14	C6	H16	108.906	H15	C7	H17	108.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	C	-0.367
3	C	-0.367
4	C	-0.140
5	C	-0.140
6	C	-0.371
7	C	-0.371
8	H	0.222
9	H	0.203
10	H	0.199
11	H	0.199
12	H	0.202
13	H	0.202
14	H	0.212
15	H	0.212
16	H	0.216
17	H	0.216

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

	x	y	z	Total
	0.094	-0.310	0.000	0.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.817	-0.433	0.000
y	-0.433	-44.860	0.000
z	0.000	0.000	-41.598

Traceless
	x	y	z
x	1.412	-0.433	0.000
y	-0.433	-3.152	0.000
z	0.000	0.000	1.741

Polar
3z²-r²	3.481
x²-y²	3.043
xy	-0.433
xz	0.000
yz	0.000

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

	x	y	z
x	9.064	-0.654	0.000
y	-0.654	8.307	0.000
z	0.000	0.000	9.890

<r²> (average value of r²) Å²

<r²>	165.547
(<r²>)^1/2	12.867

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)