CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-271.253378
Energy at 298.15K	-271.265611
HF Energy	-271.253378
Nuclear repulsion energy	305.924930

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3129	16.86
2	A'	3151	3041	9.29
3	A'	3143	3032	37.00
4	A'	3138	3028	24.63
5	A'	3084	2976	40.29
6	A'	3074	2966	28.10
7	A'	1637	1579	0.63
8	A'	1561	1506	1.34
9	A'	1533	1479	4.07
10	A'	1347	1300	0.54
11	A'	1315	1269	1.09
12	A'	1203	1161	0.41
13	A'	1183	1141	7.07
14	A'	1143	1103	0.68
15	A'	1052	1015	2.18
16	A'	980	946	0.65
17	A'	932	900	3.22
18	A'	901	870	0.98
19	A'	880	849	8.03
20	A'	829	800	0.75
21	A'	783	755	1.87
22	A'	743	716	45.87
23	A'	478	461	1.40
24	A'	395	381	3.05
25	A"	3214	3101	6.61
26	A"	3145	3035	52.16
27	A"	3121	3012	2.23
28	A"	3070	2962	22.17
29	A"	1542	1488	1.79
30	A"	1379	1330	12.64
31	A"	1331	1285	0.54
32	A"	1324	1277	0.18
33	A"	1307	1261	2.80
34	A"	1266	1221	0.76
35	A"	1192	1150	0.27
36	A"	1166	1125	0.32
37	A"	1072	1035	0.97
38	A"	983	948	0.09
39	A"	978	944	1.86
40	A"	918	886	1.14
41	A"	839	809	2.45
42	A"	804	776	2.57
43	A"	690	666	0.33
44	A"	493	476	0.14
45	A"	252	244	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33905.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 32715.6 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 B3LYP/3-21G

A	B	C
0.12900	0.11305	0.09948

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.139	0.807	0.000
C2	0.226	0.256	1.139
C3	0.226	0.256	-1.139
C4	-1.138	0.778	0.670
C5	-1.138	0.778	-0.670
C6	0.226	-1.282	0.787
C7	0.226	-1.282	-0.787
H8	1.191	1.898	0.000
H9	2.141	0.364	0.000
H10	0.511	0.489	2.164
H11	0.511	0.489	-2.164
H12	-1.969	0.995	1.328
H13	-1.969	0.995	-1.328
H14	1.131	-1.760	1.177
H15	1.131	-1.760	-1.177
H16	-0.649	-1.786	1.204
H17	-0.649	-1.786	-1.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5601	1.5601	2.3740	2.3740	2.4113	2.4113	1.0928	1.0952	2.2759	2.2759	3.3853	3.3853	2.8238	2.8238	3.3714	3.3714
C2	1.5601		2.2782	1.5337	2.3254	1.5780	2.4649	2.2189	2.2306	1.0892	3.3239	2.3238	3.3842	2.2106	3.2013	2.2226	3.2288
C3	1.5601	2.2782		2.3254	1.5337	2.4649	1.5780	2.2189	2.2306	3.3239	1.0892	3.3842	2.3238	3.2013	2.2106	3.2288	2.2226
C4	2.3740	1.5337	2.3254		1.3410	2.4731	2.8682	2.6699	3.3723	2.2439	3.2924	1.0819	2.1757	3.4417	3.8731	2.6636	3.2130
C5	2.3740	2.3254	1.5337	1.3410		2.8682	2.4731	2.6699	3.3723	3.2924	2.2439	2.1757	1.0819	3.8731	3.4417	3.2130	2.6636
C6	2.4113	1.5780	2.4649	2.4731	2.8682		1.5739	3.4150	2.6448	2.2612	3.4534	3.2088	3.8050	1.0951	2.2143	1.0924	2.2322
C7	2.4113	2.4649	1.5780	2.8682	2.4731	1.5739		3.4150	2.6448	3.4534	2.2612	3.8050	3.2088	2.2143	1.0951	2.2322	1.0924
H8	1.0928	2.2189	2.2189	2.6699	2.6699	3.4150	3.4150		1.8045	2.6708	2.6708	3.5445	3.5445	3.8436	3.8436	4.2901	4.2901
H9	1.0952	2.2306	2.2306	3.3723	3.3723	2.6448	2.6448	1.8045		2.7122	2.7122	4.3651	4.3651	2.6303	2.6303	3.7221	3.7221
H10	2.2759	1.0892	3.3239	2.2439	3.2924	2.2612	3.4534	2.6708	2.7122		4.3287	2.6657	4.3136	2.5332	4.0749	2.7278	4.2265
H11	2.2759	3.3239	1.0892	3.2924	2.2439	3.4534	2.2612	2.6708	2.7122	4.3287		4.3136	2.6657	4.0749	2.5332	4.2265	2.7278
H12	3.3853	2.3238	3.3842	1.0819	2.1757	3.2088	3.8050	3.5445	4.3651	2.6657	4.3136		2.6569	4.1501	4.8453	3.0808	3.9860
H13	3.3853	3.3842	2.3238	2.1757	1.0819	3.8050	3.2088	3.5445	4.3651	4.3136	2.6657	2.6569		4.8453	4.1501	3.9860	3.0808
H14	2.8238	2.2106	3.2013	3.4417	3.8731	1.0951	2.2143	3.8436	2.6303	2.5332	4.0749	4.1501	4.8453		2.3535	1.7800	2.9724
H15	2.8238	3.2013	2.2106	3.8731	3.4417	2.2143	1.0951	3.8436	2.6303	4.0749	2.5332	4.8453	4.1501	2.3535		2.9724	1.7800
H16	3.3714	2.2226	3.2288	2.6636	3.2130	1.0924	2.2322	4.2901	3.7221	2.7278	4.2265	3.0808	3.9860	1.7800	2.9724		2.4076
H17	3.3714	3.2288	2.2226	3.2130	2.6636	2.2322	1.0924	4.2901	3.7221	4.2265	2.7278	3.9860	3.0808	2.9724	1.7800	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	100.227	C1	C2	C6	100.420
C1	C2	H10	117.317	C1	C3	C5	100.227
C1	C3	C7	100.420	C1	C3	H11	117.317
C2	C1	C3	93.797	C2	C1	H8	112.330
C2	C1	H9	113.131	C2	C4	C5	107.790
C2	C4	H12	124.443	C2	C6	C7	102.896
C2	C6	H14	110.273	C2	C6	H16	111.371
C3	C1	H8	112.330	C3	C1	H9	113.131
C3	C5	C4	107.790	C3	C5	H13	124.443
C3	C7	C6	102.896	C3	C7	H15	110.273
C3	C7	H17	111.371	C4	C2	C6	105.258
C4	C2	H10	116.605	C4	C5	H13	127.455
C5	C3	C7	105.258	C5	C3	H11	116.605
C5	C4	H12	127.455	C6	C2	H10	114.707
C6	C7	H15	110.854	C6	C7	H17	112.434
C7	C3	H11	114.707	C7	C6	H14	110.854
C7	C6	H16	112.434	H8	C1	H9	111.124
H14	C6	H16	108.924	H15	C7	H17	108.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	C	-0.324
3	C	-0.324
4	C	-0.117
5	C	-0.117
6	C	-0.325
7	C	-0.325
8	H	0.196
9	H	0.178
10	H	0.169
11	H	0.169
12	H	0.173
13	H	0.173
14	H	0.188
15	H	0.188
16	H	0.191
17	H	0.191

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

	x	y	z	Total
	0.077	-0.272	0.000	0.283
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.205	-0.419	0.000
y	-0.419	-45.021	0.000
z	0.000	0.000	-41.965

Traceless
	x	y	z
x	1.288	-0.419	0.000
y	-0.419	-2.936	0.000
z	0.000	0.000	1.648

Polar
3z²-r²	3.296
x²-y²	2.816
xy	-0.419
xz	0.000
yz	0.000

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

	x	y	z
x	9.061	-0.662	0.000
y	-0.662	8.305	0.000
z	0.000	0.000	9.897

<r²> (average value of r²) Å²

<r²>	166.527
(<r²>)^1/2	12.905

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)