CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-272.742004
Energy at 298.15K	-272.754167
HF Energy	-272.742004
Nuclear repulsion energy	307.263881

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3096	21.85
2	A'	3120	2998	35.06
3	A'	3117	2995	53.09
4	A'	3113	2991	10.33
5	A'	3066	2946	53.05
6	A'	3052	2933	37.74
7	A'	1655	1591	1.23
8	A'	1527	1467	0.30
9	A'	1505	1446	1.64
10	A'	1338	1286	0.97
11	A'	1318	1266	0.27
12	A'	1199	1152	0.28
13	A'	1154	1109	4.26
14	A'	1121	1077	0.79
15	A'	1044	1003	1.24
16	A'	978	939	0.33
17	A'	948	911	0.69
18	A'	913	877	0.62
19	A'	884	850	5.52
20	A'	822	790	0.39
21	A'	777	746	2.55
22	A'	730	702	33.09
23	A'	480	462	0.71
24	A'	381	366	1.64
25	A"	3198	3072	9.61
26	A"	3112	2990	76.63
27	A"	3102	2980	4.19
28	A"	3054	2934	27.23
29	A"	1504	1445	0.26
30	A"	1375	1321	6.36
31	A"	1311	1259	0.95
32	A"	1297	1246	0.05
33	A"	1289	1238	0.45
34	A"	1243	1194	0.41
35	A"	1196	1150	0.21
36	A"	1144	1099	0.29
37	A"	1056	1015	1.01
38	A"	965	927	0.00
39	A"	952	915	1.23
40	A"	924	888	3.41
41	A"	840	807	1.98
42	A"	801	770	1.59
43	A"	676	649	0.58
44	A"	486	466	0.18
45	A"	257	247	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33623.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 32305.1 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 B3LYPultrafine/6-31G**

A	B	C
0.13099	0.11385	0.09999

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	0.792	0.000
C2	0.222	0.250	1.128
C3	0.222	0.250	-1.128
C4	-1.126	0.791	0.670
C5	-1.126	0.791	-0.670
C6	0.222	-1.279	0.781
C7	0.222	-1.279	-0.781
H8	1.206	1.883	0.000
H9	2.136	0.353	0.000
H10	0.510	0.478	2.157
H11	0.510	0.478	-2.157
H12	-1.960	1.011	1.328
H13	-1.960	1.011	-1.328
H14	1.122	-1.762	1.177
H15	1.122	-1.762	-1.177
H16	-0.644	-1.794	1.206
H17	-0.644	-1.794	-1.206

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5474	1.5474	2.3547	2.3547	2.3932	2.3932	1.0936	1.0965	2.2665	2.2665	3.3719	3.3719	2.8117	2.8117	3.3608	3.3608
C2	1.5474		2.2563	1.5226	2.3113	1.5683	2.4458	2.2154	2.2246	1.0923	3.3055	2.3194	3.3722	2.2043	3.1889	2.2211	3.2214
C3	1.5474	2.2563		2.3113	1.5226	2.4458	1.5683	2.2154	2.2246	3.3055	1.0923	3.3722	2.3194	3.1889	2.2043	3.2214	2.2211
C4	2.3547	1.5226	2.3113		1.3401	2.4727	2.8647	2.6604	3.3588	2.2325	3.2810	1.0850	2.1763	3.4386	3.8702	2.6839	3.2306
C5	2.3547	2.3113	1.5226	1.3401		2.8647	2.4727	2.6604	3.3588	3.2810	2.2325	2.1763	1.0850	3.8702	3.4386	3.2306	2.6839
C6	2.3932	1.5683	2.4458	2.4727	2.8647		1.5611	3.4027	2.6342	2.2504	3.4348	3.2103	3.8016	1.0953	2.2077	1.0933	2.2276
C7	2.3932	2.4458	1.5683	2.8647	2.4727	1.5611		3.4027	2.6342	3.4348	2.2504	3.8016	3.2103	2.2077	1.0953	2.2276	1.0933
H8	1.0936	2.2154	2.2154	2.6604	2.6604	3.4027	3.4027		1.7909	2.6667	2.6667	3.5420	3.5420	3.8309	3.8309	4.2893	4.2893
H9	1.0965	2.2246	2.2246	3.3588	3.3588	2.6342	2.6342	1.7909		2.7041	2.7041	4.3562	4.3562	2.6239	2.6239	3.7139	3.7139
H10	2.2665	1.0923	3.3055	2.2325	3.2810	2.2504	3.4348	2.6667	2.7041		4.3136	2.6595	4.3045	2.5197	4.0622	2.7194	4.2194
H11	2.2665	3.3055	1.0923	3.2810	2.2325	3.4348	2.2504	2.6667	2.7041	4.3136		4.3045	2.6595	4.0622	2.5197	4.2194	2.7194
H12	3.3719	2.3194	3.3722	1.0850	2.1763	3.2103	3.8016	3.5420	4.3562	2.6595	4.3045		2.6556	4.1484	4.8435	3.1013	4.0032
H13	3.3719	3.3722	2.3194	2.1763	1.0850	3.8016	3.2103	3.5420	4.3562	4.3045	2.6595	2.6556		4.8435	4.1484	4.0032	3.1013
H14	2.8117	2.2043	3.1889	3.4386	3.8702	1.0953	2.2077	3.8309	2.6239	2.5197	4.0622	4.1484	4.8435		2.3535	1.7660	2.9661
H15	2.8117	3.1889	2.2043	3.8702	3.4386	2.2077	1.0953	3.8309	2.6239	4.0622	2.5197	4.8435	4.1484	2.3535		2.9661	1.7660
H16	3.3608	2.2211	3.2214	2.6839	3.2306	1.0933	2.2276	4.2893	3.7139	2.7194	4.2194	3.1013	4.0032	1.7660	2.9661		2.4129
H17	3.3608	3.2214	2.2211	3.2306	2.6839	2.2276	1.0933	4.2893	3.7139	4.2194	2.7194	4.0032	3.1013	2.9661	1.7660	2.4129

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.169	C1	C2	C6	100.368
C1	C2	H10	117.284	C1	C3	C5	100.169
C1	C3	C7	100.368	C1	C3	H11	117.284
C2	C1	C3	93.617	C2	C1	H8	112.914
C2	C1	H9	113.485	C2	C4	C5	107.510
C2	C4	H12	124.769	C2	C6	C7	102.806
C2	C6	H14	110.437	C2	C6	H16	111.890
C3	C1	H8	112.914	C3	C1	H9	113.485
C3	C5	C4	107.510	C3	C5	H13	124.769
C3	C7	C6	102.806	C3	C7	H15	110.437
C3	C7	H17	111.890	C4	C2	C6	106.250
C4	C2	H10	116.286	C4	C5	H13	127.316
C5	C3	C7	106.250	C5	C3	H11	116.286
C5	C4	H12	127.316	C6	C2	H10	114.329
C6	C7	H15	111.207	C6	C7	H17	112.928
C7	C3	H11	114.329	C7	C6	H14	111.207
C7	C6	H16	112.928	H8	C1	H9	109.721
H14	C6	H16	107.588	H15	C7	H17	107.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	C	-0.119
3	C	-0.119
4	C	-0.056
5	C	-0.056
6	C	-0.171
7	C	-0.171
8	H	0.096
9	H	0.082
10	H	0.071
11	H	0.071
12	H	0.078
13	H	0.078
14	H	0.093
15	H	0.093
16	H	0.094
17	H	0.094

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

	x	y	z	Total
	0.070	-0.230	0.000	0.240
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.159	-0.347	0.000
y	-0.347	-44.454	0.000
z	0.000	0.000	-41.940

Traceless
	x	y	z
x	1.038	-0.347	0.000
y	-0.347	-2.404	0.000
z	0.000	0.000	1.366

Polar
3z²-r²	2.732
x²-y²	2.295
xy	-0.347
xz	0.000
yz	0.000

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

	x	y	z
x	9.679	-0.680	0.000
y	-0.680	9.023	0.000
z	0.000	0.000	10.501

<r²> (average value of r²) Å²

<r²>	165.362
(<r²>)^1/2	12.859

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)