CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-272.640390
Energy at 298.15K	-272.652444
HF Energy	-272.640390
Nuclear repulsion energy	307.562701

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3106	23.03
2	A'	3060	3014	14.94
3	A'	3057	3010	62.56
4	A'	3052	3005	28.75
5	A'	3005	2959	64.07
6	A'	2992	2946	48.63
7	A'	1589	1564	4.52
8	A'	1484	1462	0.38
9	A'	1460	1438	4.02
10	A'	1295	1276	0.60
11	A'	1272	1252	0.95
12	A'	1156	1138	0.09
13	A'	1122	1105	5.21
14	A'	1089	1072	1.25
15	A'	1014	999	1.16
16	A'	956	941	0.48
17	A'	919	905	1.29
18	A'	885	871	0.93
19	A'	859	846	7.02
20	A'	806	793	0.55
21	A'	761	749	1.75
22	A'	705	694	44.47
23	A'	470	463	1.34
24	A'	374	368	3.15
25	A"	3130	3082	14.18
26	A"	3056	3009	85.08
27	A"	3039	2992	4.53
28	A"	2993	2947	31.64
29	A"	1462	1440	0.73
30	A"	1331	1311	9.18
31	A"	1266	1247	0.92
32	A"	1261	1242	0.02
33	A"	1249	1230	1.55
34	A"	1209	1190	0.53
35	A"	1152	1134	0.20
36	A"	1114	1097	0.28
37	A"	1031	1015	0.82
38	A"	945	931	0.00
39	A"	926	912	1.15
40	A"	893	879	4.45
41	A"	819	807	2.65
42	A"	785	773	1.69
43	A"	666	656	0.71
44	A"	478	471	0.17
45	A"	252	248	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32795.0 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 32293.2 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 B97D3/aug-cc-pVTZ

A	B	C
0.13096	0.11422	0.10039

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	0.794	0.000
C2	0.222	0.253	1.128
C3	0.222	0.253	-1.128
C4	-1.126	0.785	0.671
C5	-1.126	0.785	-0.671
C6	0.222	-1.276	0.779
C7	0.222	-1.276	-0.779
H8	1.202	1.885	0.000
H9	2.134	0.351	0.000
H10	0.510	0.480	2.155
H11	0.510	0.480	-2.155
H12	-1.964	0.990	1.328
H13	-1.964	0.990	-1.328
H14	1.124	-1.755	1.175
H15	1.124	-1.755	-1.175
H16	-0.645	-1.788	1.204
H17	-0.645	-1.788	-1.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5463	1.5463	2.3547	2.3547	2.3911	2.3911	1.0932	1.0957	2.2650	2.2650	3.3743	3.3743	2.8066	2.8066	3.3566	3.3566
C2	1.5463		2.2556	1.5198	2.3102	1.5679	2.4441	2.2125	2.2214	1.0911	3.3037	2.3164	3.3702	2.2011	3.1855	2.2181	3.2173
C3	1.5463	2.2556		2.3102	1.5198	2.4441	1.5679	2.2125	2.2214	3.3037	1.0911	3.3702	2.3164	3.1855	2.2011	3.2173	2.2181
C4	2.3547	1.5198	2.3102		1.3421	2.4654	2.8583	2.6603	3.3560	2.2300	3.2800	1.0850	2.1778	3.4303	3.8629	2.6712	3.2197
C5	2.3547	2.3102	1.5198	1.3421		2.8583	2.4654	2.6603	3.3560	3.2800	2.2300	2.1778	1.0850	3.8629	3.4303	3.2197	2.6712
C6	2.3911	1.5679	2.4441	2.4654	2.8583		1.5584	3.3995	2.6281	2.2494	3.4319	3.1968	3.7894	1.0948	2.2051	1.0926	2.2239
C7	2.3911	2.4441	1.5679	2.8583	2.4654	1.5584		3.3995	2.6281	3.4319	2.2494	3.7894	3.1968	2.2051	1.0948	2.2239	1.0926
H8	1.0932	2.2125	2.2125	2.6603	2.6603	3.3995	3.3995		1.7945	2.6642	2.6642	3.5482	3.5482	3.8255	3.8255	4.2831	4.2831
H9	1.0957	2.2214	2.2214	3.3560	3.3560	2.6281	2.6281	1.7945		2.7015	2.7015	4.3550	4.3550	2.6146	2.6146	3.7070	3.7070
H10	2.2650	1.0911	3.3037	2.2300	3.2800	2.2494	3.4319	2.6642	2.7015		4.3108	2.6585	4.3035	2.5161	4.0577	2.7168	4.2142
H11	2.2650	3.3037	1.0911	3.2800	2.2300	3.4319	2.2494	2.6642	2.7015	4.3108		4.3035	2.6585	4.0577	2.5161	4.2142	2.7168
H12	3.3743	2.3164	3.3702	1.0850	2.1778	3.1968	3.7894	3.5482	4.3550	2.6585	4.3035		2.6567	4.1346	4.8312	3.0780	3.9837
H13	3.3743	3.3702	2.3164	2.1778	1.0850	3.7894	3.1968	3.5482	4.3550	4.3035	2.6585	2.6567		4.8312	4.1346	3.9837	3.0780
H14	2.8066	2.2011	3.1855	3.4303	3.8629	1.0948	2.2051	3.8255	2.6146	2.5161	4.0577	4.1346	4.8312		2.3509	1.7689	2.9646
H15	2.8066	3.1855	2.2011	3.8629	3.4303	2.2051	1.0948	3.8255	2.6146	4.0577	2.5161	4.8312	4.1346	2.3509		2.9646	1.7689
H16	3.3566	2.2181	3.2173	2.6712	3.2197	1.0926	2.2239	4.2831	3.7070	2.7168	4.2142	3.0780	3.9837	1.7689	2.9646		2.4076
H17	3.3566	3.2173	2.2181	3.2197	2.6712	2.2239	1.0926	4.2831	3.7070	4.2142	2.7168	3.9837	3.0780	2.9646	1.7689	2.4076

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.344	C1	C2	C6	100.311
C1	C2	H10	117.322	C1	C3	C5	100.344
C1	C3	C7	100.311	C1	C3	H11	117.322
C2	C1	C3	93.668	C2	C1	H8	112.780
C2	C1	H9	113.347	C2	C4	C5	107.491
C2	C4	H12	124.727	C2	C6	C7	102.847
C2	C6	H14	110.241	C2	C6	H16	111.721
C3	C1	H8	112.780	C3	C1	H9	113.347
C3	C5	C4	107.491	C3	C5	H13	124.727
C3	C7	C6	102.847	C3	C7	H15	110.241
C3	C7	H17	111.721	C4	C2	C6	105.958
C4	C2	H10	116.365	C4	C5	H13	127.288
C5	C3	C7	105.958	C5	C3	H11	116.365
C5	C4	H12	127.288	C6	C2	H10	114.358
C6	C7	H15	111.220	C6	C7	H17	112.867
C7	C3	H11	114.358	C7	C6	H14	111.220
C7	C6	H16	112.867	H8	C1	H9	110.130
H14	C6	H16	107.929	H15	C7	H17	107.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.383
2	C	0.069
3	C	0.069
4	C	-0.523
5	C	-0.523
6	C	-0.240
7	C	-0.240
8	H	0.121
9	H	0.124
10	H	0.229
11	H	0.229
12	H	0.343
13	H	0.343
14	H	0.047
15	H	0.047
16	H	0.144
17	H	0.144

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

	x	y	z	Total
	0.230	-0.326	0.000	0.399
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.012	-0.200	0.000
y	-0.200	-45.687	0.000
z	0.000	0.000	-42.568

Traceless
	x	y	z
x	1.115	-0.200	0.000
y	-0.200	-2.897	0.000
z	0.000	0.000	1.781

Polar
3z²-r²	3.563
x²-y²	2.674
xy	-0.200
xz	0.000
yz	0.000

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

	x	y	z
x	11.498	-0.601	0.000
y	-0.601	11.650	0.000
z	0.000	0.000	12.232

<r²> (average value of r²) Å²

<r²>	165.563
(<r²>)^1/2	12.867

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)