CCCBDB calculation results Page

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

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.788762
Energy at 298.15K	-272.800866
HF Energy	-272.788762
Nuclear repulsion energy	307.265923

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 TPSSh/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3104	23.95
2	A'	3107	3005	19.19
3	A'	3104	3003	76.33
4	A'	3101	2999	20.80
5	A'	3051	2951	69.61
6	A'	3034	2935	49.14
7	A'	1630	1577	4.71
8	A'	1511	1461	0.24
9	A'	1485	1436	3.13
10	A'	1316	1273	0.67
11	A'	1298	1256	1.01
12	A'	1174	1136	0.21
13	A'	1134	1097	4.48
14	A'	1104	1068	1.60
15	A'	1024	990	1.36
16	A'	972	940	0.48
17	A'	948	917	0.57
18	A'	912	882	0.81
19	A'	882	853	6.52
20	A'	810	784	0.36
21	A'	768	743	6.82
22	A'	723	699	43.21
23	A'	460	445	1.20
24	A'	368	356	2.40
25	A"	3182	3078	14.62
26	A"	3101	2999	91.33
27	A"	3086	2985	3.99
28	A"	3037	2938	32.53
29	A"	1488	1439	0.47
30	A"	1360	1316	7.87
31	A"	1289	1247	1.68
32	A"	1276	1234	0.51
33	A"	1261	1220	0.85
34	A"	1227	1187	0.50
35	A"	1178	1139	0.12
36	A"	1123	1087	0.35
37	A"	1037	1003	0.73
38	A"	954	922	0.00
39	A"	944	913	0.28
40	A"	916	886	5.07
41	A"	838	810	3.45
42	A"	793	767	1.30
43	A"	663	642	0.66
44	A"	476	460	0.15
45	A"	242	234	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33296.7 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 32207.9 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 TPSSh/aug-cc-pVDZ

A	B	C
0.13077	0.11415	0.10021

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.129	0.795	0.000
C2	0.223	0.252	1.129
C3	0.223	0.252	-1.129
C4	-1.126	0.785	0.673
C5	-1.126	0.785	-0.673
C6	0.223	-1.276	0.779
C7	0.223	-1.276	-0.779
H8	1.198	1.890	0.000
H9	2.136	0.351	0.000
H10	0.514	0.480	2.160
H11	0.514	0.480	-2.160
H12	-1.968	0.997	1.332
H13	-1.968	0.997	-1.332
H14	1.128	-1.757	1.176
H15	1.128	-1.757	-1.176
H16	-0.647	-1.791	1.205
H17	-0.647	-1.791	-1.205

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5459	1.5459	2.3534	2.3534	2.3908	2.3908	1.0977	1.1005	2.2681	2.2681	3.3771	3.3771	2.8094	2.8094	3.3607	3.3607
C2	1.5459		2.2571	1.5203	2.3130	1.5669	2.4442	2.2157	2.2237	1.0959	3.3095	2.3228	3.3777	2.2035	3.1883	2.2217	3.2213
C3	1.5459	2.2571		2.3130	1.5203	2.4442	1.5669	2.2157	2.2237	3.3095	1.0959	3.3777	2.3228	3.1883	2.2035	3.2213	2.2217
C4	2.3534	1.5203	2.3130		1.3464	2.4653	2.8595	2.6600	3.3592	2.2344	3.2878	1.0897	2.1850	3.4344	3.8681	2.6738	3.2240
C5	2.3534	2.3130	1.5203	1.3464		2.8595	2.4653	2.6600	3.3592	3.2878	2.2344	2.1850	1.0897	3.8681	3.4344	3.2240	2.6738
C6	2.3908	1.5669	2.4442	2.4653	2.8595		1.5590	3.4033	2.6299	2.2526	3.4365	3.2046	3.7978	1.0993	2.2081	1.0971	2.2274
C7	2.3908	2.4442	1.5669	2.8595	2.4653	1.5590		3.4033	2.6299	3.4365	2.2526	3.7978	3.2046	2.2081	1.0993	2.2274	1.0971
H8	1.0977	2.2157	2.2157	2.6600	2.6600	3.4033	3.4033		1.8025	2.6690	2.6690	3.5487	3.5487	3.8324	3.8324	4.2906	4.2906
H9	1.1005	2.2237	2.2237	3.3592	3.3592	2.6299	2.6299	1.8025		2.7049	2.7049	4.3628	4.3628	2.6158	2.6158	3.7135	3.7135
H10	2.2681	1.0959	3.3095	2.2344	3.2878	2.2526	3.4365	2.6690	2.7049		4.3205	2.6664	4.3151	2.5197	4.0636	2.7236	4.2228
H11	2.2681	3.3095	1.0959	3.2878	2.2344	3.4365	2.2526	2.6690	2.7049	4.3205		4.3151	2.6664	4.0636	2.5197	4.2228	2.7236
H12	3.3771	2.3228	3.3777	1.0897	2.1850	3.2046	3.7978	3.5487	4.3628	2.6664	4.3151		2.6641	4.1463	4.8435	3.0878	3.9945
H13	3.3771	3.3777	2.3228	2.1850	1.0897	3.7978	3.2046	3.5487	4.3628	4.3151	2.6664	2.6641		4.8435	4.1463	3.9945	3.0878
H14	2.8094	2.2035	3.1883	3.4344	3.8681	1.0993	2.2081	3.8324	2.6158	2.5197	4.0636	4.1463	4.8435		2.3524	1.7760	2.9706
H15	2.8094	3.1883	2.2035	3.8681	3.4344	2.2081	1.0993	3.8324	2.6158	4.0636	2.5197	4.8435	4.1463	2.3524		2.9706	1.7760
H16	3.3607	2.2217	3.2213	2.6738	3.2240	1.0971	2.2274	4.2906	3.7135	2.7236	4.2228	3.0878	3.9945	1.7760	2.9706		2.4104
H17	3.3607	3.2213	2.2217	3.2240	2.6738	2.2274	1.0971	4.2906	3.7135	4.2228	2.7236	3.9945	3.0878	2.9706	1.7760	2.4104

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.266	C1	C2	C6	100.359
C1	C2	H10	117.293	C1	C3	C5	100.266
C1	C3	C7	100.359	C1	C3	H11	117.293
C2	C1	C3	93.780	C2	C1	H8	112.791
C2	C1	H9	113.263	C2	C4	C5	107.429
C2	C4	H12	124.921	C2	C6	C7	102.872
C2	C6	H14	110.237	C2	C6	H16	111.808
C3	C1	H8	112.791	C3	C1	H9	113.263
C3	C5	C4	107.429	C3	C5	H13	124.921
C3	C7	C6	102.872	C3	C7	H15	110.237
C3	C7	H17	111.808	C4	C2	C6	105.977
C4	C2	H10	116.374	C4	C5	H13	127.203
C5	C3	C7	105.977	C5	C3	H11	116.374
C5	C4	H12	127.203	C6	C2	H10	114.386
C6	C7	H15	111.156	C6	C7	H17	112.832
C7	C3	H11	114.386	C7	C6	H14	111.156
C7	C6	H16	112.832	H8	C1	H9	110.166
H14	C6	H16	107.922	H15	C7	H17	107.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.988
2	C	0.511
3	C	0.511
4	C	0.483
5	C	0.483
6	C	0.597
7	C	0.597
8	H	-0.441
9	H	-0.340
10	H	-0.515
11	H	-0.515
12	H	-0.501
13	H	-0.501
14	H	-0.333
15	H	-0.333
16	H	-0.343
17	H	-0.343

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

	x	y	z	Total
	0.215	-0.314	0.000	0.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.316	-0.592	0.000
y	-0.592	11.441	0.000
z	0.000	0.000	12.092

<r²> (average value of r²) Å²

<r²>	165.733
(<r²>)^1/2	12.874

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: TPSSh/aug-cc-pVDZ

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: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)