CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-272.544211
Energy at 298.15K	-272.556221
HF Energy	-272.544211
Nuclear repulsion energy	306.584356

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3103	32.62
2	A'	3071	3011	37.97
3	A'	3069	3009	62.04
4	A'	3065	3005	18.22
5	A'	3015	2956	64.39
6	A'	3002	2943	46.12
7	A'	1614	1582	1.63
8	A'	1513	1484	0.13
9	A'	1488	1459	1.37
10	A'	1315	1290	1.23
11	A'	1292	1266	0.24
12	A'	1174	1151	0.15
13	A'	1137	1115	4.65
14	A'	1101	1079	0.77
15	A'	1028	1008	1.10
16	A'	964	945	0.24
17	A'	932	914	0.75
18	A'	896	879	0.75
19	A'	869	852	5.04
20	A'	813	797	0.48
21	A'	764	749	1.62
22	A'	705	691	36.48
23	A'	474	464	0.89
24	A'	375	367	2.25
25	A"	3140	3078	17.80
26	A"	3064	3004	93.31
27	A"	3053	2993	4.55
28	A"	3002	2943	31.93
29	A"	1489	1460	0.17
30	A"	1350	1324	6.13
31	A"	1285	1260	0.84
32	A"	1271	1246	0.06
33	A"	1263	1238	0.47
34	A"	1223	1199	0.46
35	A"	1170	1147	0.18
36	A"	1126	1104	0.24
37	A"	1039	1019	0.94
38	A"	952	933	0.03
39	A"	923	905	0.03
40	A"	891	873	5.66
41	A"	827	811	1.86
42	A"	788	773	1.65
43	A"	666	653	0.63
44	A"	477	468	0.23
45	A"	250	245	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33042.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 32394.9 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 B97D3/6-31G*

A	B	C
0.13022	0.11354	0.09972

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.133	0.795	0.000
C2	0.223	0.252	1.131
C3	0.223	0.252	-1.131
C4	-1.128	0.790	0.674
C5	-1.128	0.790	-0.674
C6	0.223	-1.280	0.781
C7	0.223	-1.280	-0.781
H8	1.205	1.891	0.000
H9	2.142	0.353	0.000
H10	0.514	0.480	2.163
H11	0.514	0.480	-2.163
H12	-1.970	0.994	1.336
H13	-1.970	0.994	-1.336
H14	1.128	-1.762	1.180
H15	1.128	-1.762	-1.180
H16	-0.648	-1.794	1.208
H17	-0.648	-1.794	-1.208

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5499	1.5499	2.3602	2.3602	2.3970	2.3970	1.0985	1.1014	2.2720	2.2720	3.3845	3.3845	2.8162	2.8162	3.3675	3.3675
C2	1.5499		2.2612	1.5241	2.3175	1.5715	2.4502	2.2201	2.2297	1.0967	3.3144	2.3235	3.3825	2.2089	3.1960	2.2257	3.2277
C3	1.5499	2.2612		2.3175	1.5241	2.4502	1.5715	2.2201	2.2297	3.3144	1.0967	3.3825	2.3235	3.1960	2.2089	3.2277	2.2257
C4	2.3602	1.5241	2.3175		1.3480	2.4739	2.8682	2.6668	3.3676	2.2385	3.2928	1.0899	2.1887	3.4435	3.8779	2.6821	3.2329
C5	2.3602	2.3175	1.5241	1.3480		2.8682	2.4739	2.6668	3.3676	3.2928	2.2385	2.1887	1.0899	3.8779	3.4435	3.2329	2.6821
C6	2.3970	1.5715	2.4502	2.4739	2.8682		1.5628	3.4105	2.6379	2.2563	3.4427	3.2067	3.8026	1.1002	2.2131	1.0979	2.2321
C7	2.3970	2.4502	1.5715	2.8682	2.4739	1.5628		3.4105	2.6379	3.4427	2.2563	3.8026	3.2067	2.2131	1.1002	2.2321	1.0979
H8	1.0985	2.2201	2.2201	2.6668	2.6668	3.4105	3.4105		1.8018	2.6736	2.6736	3.5594	3.5594	3.8398	3.8398	4.2986	4.2986
H9	1.1014	2.2297	2.2297	3.3676	3.3676	2.6379	2.6379	1.8018		2.7102	2.7102	4.3706	4.3706	2.6250	2.6250	3.7220	3.7220
H10	2.2720	1.0967	3.3144	2.2385	3.2928	2.2563	3.4427	2.6736	2.7102		4.3262	2.6677	4.3219	2.5240	4.0715	2.7267	4.2297
H11	2.2720	3.3144	1.0967	3.2928	2.2385	3.4427	2.2563	2.6736	2.7102	4.3262		4.3219	2.6677	4.0715	2.5240	4.2297	2.7267
H12	3.3845	2.3235	3.3825	1.0899	2.1887	3.2067	3.8026	3.5594	4.3706	2.6677	4.3219		2.6725	4.1488	4.8495	3.0879	3.9993
H13	3.3845	3.3825	2.3235	2.1887	1.0899	3.8026	3.2067	3.5594	4.3706	4.3219	2.6677	2.6725		4.8495	4.1488	3.9993	3.0879
H14	2.8162	2.2089	3.1960	3.4435	3.8779	1.1002	2.2131	3.8398	2.6250	2.5240	4.0715	4.1488	4.8495		2.3594	1.7765	2.9762
H15	2.8162	3.1960	2.2089	3.8779	3.4435	2.2131	1.1002	3.8398	2.6250	4.0715	2.5240	4.8495	4.1488	2.3594		2.9762	1.7765
H16	3.3675	2.2257	3.2277	2.6821	3.2329	1.0979	2.2321	4.2986	3.7220	2.7267	4.2297	3.0879	3.9993	1.7765	2.9762		2.4167
H17	3.3675	3.2277	2.2257	3.2329	2.6821	2.2321	1.0979	4.2986	3.7220	4.2297	2.7267	3.9993	3.0879	2.9762	1.7765	2.4167

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.306	C1	C2	C6	100.335
C1	C2	H10	117.256	C1	C3	C5	100.306
C1	C3	C7	100.335	C1	C3	H11	117.256
C2	C1	C3	93.678	C2	C1	H8	112.807
C2	C1	H9	113.406	C2	C4	C5	107.433
C2	C4	H12	124.626	C2	C6	C7	102.838
C2	C6	H14	110.294	C2	C6	H16	111.750
C3	C1	H8	112.807	C3	C1	H9	113.406
C3	C5	C4	107.433	C3	C5	H13	124.626
C3	C7	C6	102.838	C3	C7	H15	110.294
C3	C7	H17	111.750	C4	C2	C6	106.092
C4	C2	H10	116.382	C4	C5	H13	127.417
C5	C3	C7	106.092	C5	C3	H11	116.382
C5	C4	H12	127.417	C6	C2	H10	114.304
C6	C7	H15	111.223	C6	C7	H17	112.886
C7	C3	H11	114.304	C7	C6	H14	111.223
C7	C6	H16	112.886	H8	C1	H9	109.982
H14	C6	H16	107.843	H15	C7	H17	107.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.266
2	C	-0.154
3	C	-0.154
4	C	-0.109
5	C	-0.109
6	C	-0.273
7	C	-0.273
8	H	0.145
9	H	0.130
10	H	0.123
11	H	0.123
12	H	0.127
13	H	0.127
14	H	0.139
15	H	0.139
16	H	0.142
17	H	0.142

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

	x	y	z	Total
	0.080	-0.266	0.000	0.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.898	-0.322	0.000
y	-0.322	-44.398	0.000
z	0.000	0.000	-41.738

Traceless
	x	y	z
x	1.170	-0.322	0.000
y	-0.322	-2.579	0.000
z	0.000	0.000	1.409

Polar
3z²-r²	2.819
x²-y²	2.500
xy	-0.322
xz	0.000
yz	0.000

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

	x	y	z
x	9.851	-0.716	0.000
y	-0.716	9.160	0.000
z	0.000	0.000	10.599

<r²> (average value of r²) Å²

<r²>	165.779
(<r²>)^1/2	12.876

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)