CCCBDB calculation results Page

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

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-272.607786
Energy at 298.15K	-272.620079
HF Energy	-272.607786
Nuclear repulsion energy	306.348942

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 wB97X-D/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3289	24.96
2	A'	3185	3185	13.06
3	A'	3182	3182	85.38
4	A'	3175	3175	29.16
5	A'	3111	3111	73.02
6	A'	3100	3100	53.59
7	A'	1663	1663	3.67
8	A'	1553	1553	3.51
9	A'	1531	1531	9.91
10	A'	1362	1362	1.45
11	A'	1335	1335	2.16
12	A'	1225	1225	1.20
13	A'	1172	1172	10.01
14	A'	1129	1129	2.99
15	A'	1075	1075	3.50
16	A'	1003	1003	2.15
17	A'	982	982	0.65
18	A'	938	938	5.66
19	A'	908	908	11.50
20	A'	844	844	1.96
21	A'	792	792	7.22
22	A'	756	756	61.58
23	A'	489	489	2.58
24	A'	392	392	4.94
25	A"	3255	3255	10.68
26	A"	3175	3175	92.14
27	A"	3158	3158	2.70
28	A"	3094	3094	39.56
29	A"	1531	1531	3.42
30	A"	1386	1386	15.90
31	A"	1336	1336	2.26
32	A"	1317	1317	1.98
33	A"	1315	1315	2.42
34	A"	1263	1263	0.43
35	A"	1221	1221	0.12
36	A"	1154	1154	0.49
37	A"	1082	1082	0.57
38	A"	996	996	0.08
39	A"	993	993	1.02
40	A"	959	959	1.91
41	A"	861	861	7.14
42	A"	819	819	4.37
43	A"	683	683	0.28
44	A"	493	493	0.13
45	A"	265	265	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34271.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34271.7 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 wB97X-D/SDD

A	B	C
0.13016	0.11316	0.09930

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.137	0.793	0.000
C2	0.223	0.249	1.133
C3	0.223	0.249	-1.133
C4	-1.132	0.793	0.676
C5	-1.132	0.793	-0.676
C6	0.223	-1.283	0.783
C7	0.223	-1.283	-0.783
H8	1.215	1.883	0.000
H9	2.138	0.345	0.000
H10	0.510	0.476	2.159
H11	0.510	0.476	-2.159
H12	-1.956	1.034	1.335
H13	-1.956	1.034	-1.335
H14	1.123	-1.763	1.181
H15	1.123	-1.763	-1.181
H16	-0.648	-1.793	1.203
H17	-0.648	-1.793	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5538	1.5538	2.3675	2.3675	2.3991	2.3991	1.0929	1.0958	2.2708	2.2708	3.3780	3.3780	2.8153	2.8153	3.3642	3.3642
C2	1.5538		2.2652	1.5296	2.3240	1.5714	2.4525	2.2217	2.2266	1.0897	3.3120	2.3250	3.3846	2.2049	3.1953	2.2210	3.2221
C3	1.5538	2.2652		2.3240	1.5296	2.4525	1.5714	2.2217	2.2266	3.3120	1.0897	3.3846	2.3250	3.1953	2.2049	3.2221	2.2210
C4	2.3675	1.5296	2.3240		1.3513	2.4809	2.8757	2.6744	3.3683	2.2352	3.2912	1.0830	2.1867	3.4456	3.8811	2.6829	3.2324
C5	2.3675	2.3240	1.5296	1.3513		2.8757	2.4809	2.6744	3.3683	3.2912	2.2352	2.1867	1.0830	3.8811	3.4456	3.2324	2.6829
C6	2.3991	1.5714	2.4525	2.4809	2.8757		1.5651	3.4085	2.6324	2.2515	3.4392	3.2282	3.8211	1.0952	2.2124	1.0931	2.2271
C7	2.3991	2.4525	1.5714	2.8757	2.4809	1.5651		3.4085	2.6324	3.4392	2.2515	3.8211	3.2282	2.2124	1.0952	2.2271	1.0931
H8	1.0929	2.2217	2.2217	2.6744	2.6744	3.4085	3.4085		1.7929	2.6721	2.6721	3.5442	3.5442	3.8334	3.8334	4.2927	4.2927
H9	1.0958	2.2266	2.2266	3.3683	3.3683	2.6324	2.6324	1.7929		2.7072	2.7072	4.3608	4.3608	2.6208	2.6208	3.7118	3.7118
H10	2.2708	1.0897	3.3120	2.2352	3.2912	2.2515	3.4392	2.6721	2.7072		4.3184	2.6593	4.3133	2.5190	4.0671	2.7204	4.2176
H11	2.2708	3.3120	1.0897	3.2912	2.2352	3.4392	2.2515	2.6721	2.7072	4.3184		4.3133	2.6593	4.0671	2.5190	4.2176	2.7204
H12	3.3780	2.3250	3.3846	1.0830	2.1867	3.2282	3.8211	3.5442	4.3608	2.6593	4.3133		2.6706	4.1629	4.8616	3.1177	4.0180
H13	3.3780	3.3846	2.3250	2.1867	1.0830	3.8211	3.2282	3.5442	4.3608	4.3133	2.6593	2.6706		4.8616	4.1629	4.0180	3.1177
H14	2.8153	2.2049	3.1953	3.4456	3.8811	1.0952	2.2124	3.8334	2.6208	2.5190	4.0671	4.1629	4.8616		2.3611	1.7713	2.9694
H15	2.8153	3.1953	2.2049	3.8811	3.4456	2.2124	1.0952	3.8334	2.6208	4.0671	2.5190	4.8616	4.1629	2.3611		2.9694	1.7713
H16	3.3642	2.2210	3.2221	2.6829	3.2324	1.0931	2.2271	4.2927	3.7118	2.7204	4.2176	3.1177	4.0180	1.7713	2.9694		2.4055
H17	3.3642	3.2221	2.2210	3.2324	2.6829	2.2271	1.0931	4.2927	3.7118	4.2176	2.7204	4.0180	3.1177	2.9694	1.7713	2.4055

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.316	C1	C2	C6	100.291
C1	C2	H10	117.334	C1	C3	C5	100.316
C1	C3	C7	100.291	C1	C3	H11	117.334
C2	C1	C3	93.596	C2	C1	H8	113.005
C2	C1	H9	113.230	C2	C4	C5	107.382
C2	C4	H12	124.847	C2	C6	C7	102.871
C2	C6	H14	110.279	C2	C6	H16	111.672
C3	C1	H8	113.005	C3	C1	H9	113.230
C3	C5	C4	107.382	C3	C5	H13	124.847
C3	C7	C6	102.871	C3	C7	H15	110.279
C3	C7	H17	111.672	C4	C2	C6	106.258
C4	C2	H10	116.148	C4	C5	H13	127.522
C5	C3	C7	106.258	C5	C3	H11	116.148
C5	C4	H12	127.522	C6	C2	H10	114.357
C6	C7	H15	111.308	C6	C7	H17	112.605
C7	C3	H11	114.357	C7	C6	H14	111.308
C7	C6	H16	112.605	H8	C1	H9	110.006
H14	C6	H16	108.084	H15	C7	H17	108.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.475
2	C	-0.214
3	C	-0.214
4	C	-0.228
5	C	-0.228
6	C	-0.429
7	C	-0.429
8	H	0.236
9	H	0.200
10	H	0.233
11	H	0.233
12	H	0.234
13	H	0.234
14	H	0.212
15	H	0.212
16	H	0.210
17	H	0.210

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

	x	y	z	Total
	0.220	-0.399	0.000	0.455
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.660	-0.442	0.000
y	-0.442	-44.731	0.000
z	0.000	0.000	-41.253

Traceless
	x	y	z
x	1.333	-0.442	0.000
y	-0.442	-3.275	0.000
z	0.000	0.000	1.942

Polar
3z²-r²	3.885
x²-y²	3.072
xy	-0.442
xz	0.000
yz	0.000

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

	x	y	z
x	9.163	-0.563	0.000
y	-0.563	8.941	0.000
z	0.000	0.000	10.310

<r²> (average value of r²) Å²

<r²>	165.976
(<r²>)^1/2	12.883

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: wB97X-D/SDD

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: wB97X-D/SDD

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)