CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-271.176909
Energy at 298.15K	-271.189225
HF Energy	-271.176909
Nuclear repulsion energy	306.980230

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3111	11.99
2	A'	3193	3027	7.11
3	A'	3190	3023	34.98
4	A'	3185	3019	14.97
5	A'	3127	2964	33.71
6	A'	3118	2955	25.17
7	A'	1674	1586	0.52
8	A'	1570	1488	3.39
9	A'	1539	1458	7.16
10	A'	1364	1293	2.17
11	A'	1334	1264	2.10
12	A'	1222	1159	0.49
13	A'	1199	1137	8.62
14	A'	1147	1087	1.07
15	A'	1066	1010	2.87
16	A'	994	942	0.95
17	A'	959	909	2.86
18	A'	925	877	1.96
19	A'	899	852	8.98
20	A'	842	798	0.90
21	A'	797	756	4.56
22	A'	758	718	50.76
23	A'	485	459	1.64
24	A'	402	381	3.97
25	A"	3253	3083	3.97
26	A"	3187	3020	42.36
27	A"	3169	3003	1.42
28	A"	3114	2951	20.20
29	A"	1548	1467	3.51
30	A"	1390	1317	17.83
31	A"	1346	1276	0.70
32	A"	1333	1264	0.01
33	A"	1318	1250	5.26
34	A"	1279	1213	0.70
35	A"	1211	1148	0.15
36	A"	1176	1114	0.49
37	A"	1086	1029	0.90
38	A"	1002	950	1.90
39	A"	995	943	0.00
40	A"	941	892	0.89
41	A"	858	813	3.46
42	A"	819	777	3.56
43	A"	697	661	0.23
44	A"	499	473	0.14
45	A"	260	246	0.04

Unscaled Zero Point Vibrational Energy (zpe) 34374.7 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 32580.4 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 wB97X-D/3-21G*

A	B	C
0.12985	0.11390	0.10031

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.135	0.804	0.000
C2	0.226	0.255	1.134
C3	0.226	0.255	-1.134
C4	-1.135	0.772	0.668
C5	-1.135	0.772	-0.668
C6	0.226	-1.275	0.784
C7	0.226	-1.275	-0.784
H8	1.188	1.895	0.000
H9	2.135	0.359	0.000
H10	0.511	0.488	2.158
H11	0.511	0.488	-2.158
H12	-1.965	0.990	1.326
H13	-1.965	0.990	-1.326
H14	1.130	-1.752	1.174
H15	1.130	-1.752	-1.174
H16	-0.649	-1.778	1.200
H17	-0.649	-1.778	-1.200

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5536	1.5536	2.3675	2.3675	2.4012	2.4012	1.0922	1.0944	2.2691	2.2691	3.3775	3.3775	2.8134	2.8134	3.3602	3.3602
C2	1.5536		2.2680	1.5291	2.3174	1.5704	2.4537	2.2136	2.2227	1.0882	3.3128	2.3194	3.3757	2.2023	3.1898	2.2146	3.2166
C3	1.5536	2.2680		2.3174	1.5291	2.4537	1.5704	2.2136	2.2227	3.3128	1.0882	3.3757	2.3194	3.1898	2.2023	3.2166	2.2146
C4	2.3675	1.5291	2.3174		1.3369	2.4615	2.8556	2.6661	3.3637	2.2385	3.2836	1.0810	2.1713	3.4295	3.8601	2.6492	3.1979
C5	2.3675	2.3174	1.5291	1.3369		2.8556	2.4615	2.6661	3.3637	3.2836	2.2385	2.1713	1.0810	3.8601	3.4295	3.1979	2.6492
C6	2.4012	1.5704	2.4537	2.4615	2.8556		1.5673	3.4047	2.6324	2.2537	3.4416	3.1983	3.7929	1.0941	2.2083	1.0918	2.2255
C7	2.4012	2.4537	1.5704	2.8556	2.4615	1.5673		3.4047	2.6324	3.4416	2.2537	3.7929	3.1983	2.2083	1.0941	2.2255	1.0918
H8	1.0922	2.2136	2.2136	2.6661	2.6661	3.4047	3.4047		1.8045	2.6643	2.6643	3.5386	3.5386	3.8323	3.8323	4.2784	4.2784
H9	1.0944	2.2227	2.2227	3.3637	3.3637	2.6324	2.6324	1.8045		2.7044	2.7044	4.3555	4.3555	2.6167	2.6167	3.7092	3.7092
H10	2.2691	1.0882	3.3128	2.2385	3.2836	2.2537	3.4416	2.6643	2.7044		4.3167	2.6600	4.3040	2.5242	4.0627	2.7196	4.2136
H11	2.2691	3.3128	1.0882	3.2836	2.2385	3.4416	2.2537	2.6643	2.7044	4.3167		4.3040	2.6600	4.0627	2.5242	4.2136	2.7196
H12	3.3775	2.3194	3.3757	1.0810	2.1713	3.1983	3.7929	3.5386	4.3555	2.6600	4.3040		2.6523	4.1385	4.8325	3.0672	3.9714
H13	3.3775	3.3757	2.3194	2.1713	1.0810	3.7929	3.1983	3.5386	4.3555	4.3040	2.6600	2.6523		4.8325	4.1385	3.9714	3.0672
H14	2.8134	2.2023	3.1898	3.4295	3.8601	1.0941	2.2083	3.8323	2.6167	2.5242	4.0627	4.1385	4.8325		2.3477	1.7798	2.9667
H15	2.8134	3.1898	2.2023	3.8601	3.4295	2.2083	1.0941	3.8323	2.6167	4.0627	2.5242	4.8325	4.1385	2.3477		2.9667	1.7798
H16	3.3602	2.2146	3.2166	2.6492	3.1979	1.0918	2.2255	4.2784	3.7092	2.7196	4.2136	3.0672	3.9714	1.7798	2.9667		2.3996
H17	3.3602	3.2166	2.2146	3.1979	2.6492	2.2255	1.0918	4.2784	3.7092	4.2136	2.7196	3.9714	3.0672	2.9667	1.7798	2.3996

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.347	C1	C2	C6	100.462
C1	C2	H10	117.308	C1	C3	C5	100.347
C1	C3	C7	100.462	C1	C3	H11	117.308
C2	C1	C3	93.761	C2	C1	H8	112.405
C2	C1	H9	113.007	C2	C4	C5	107.725
C2	C4	H12	124.511	C2	C6	C7	102.891
C2	C6	H14	110.212	C2	C6	H16	111.311
C3	C1	H8	112.405	C3	C1	H9	113.007
C3	C5	C4	107.725	C3	C5	H13	124.511
C3	C7	C6	102.891	C3	C7	H15	110.212
C3	C7	H17	111.311	C4	C2	C6	105.144
C4	C2	H10	116.571	C4	C5	H13	127.472
C5	C3	C7	105.144	C5	C3	H11	116.571
C5	C4	H12	127.472	C6	C2	H10	114.713
C6	C7	H15	110.893	C6	C7	H17	112.405
C7	C3	H11	114.713	C7	C6	H14	110.893
C7	C6	H16	112.405	H8	C1	H9	111.233
H14	C6	H16	109.029	H15	C7	H17	109.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.320
2	C	-0.368
3	C	-0.368
4	C	-0.148
5	C	-0.148
6	C	-0.366
7	C	-0.366
8	H	0.220
9	H	0.201
10	H	0.200
11	H	0.200
12	H	0.207
13	H	0.207
14	H	0.210
15	H	0.210
16	H	0.214
17	H	0.214

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

	x	y	z	Total
	0.088	-0.290	0.000	0.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.746	-0.460	0.000
y	-0.460	-44.805	0.000
z	0.000	0.000	-41.538

Traceless
	x	y	z
x	1.426	-0.460	0.000
y	-0.460	-3.163	0.000
z	0.000	0.000	1.738

Polar
3z²-r²	3.476
x²-y²	3.059
xy	-0.460
xz	0.000
yz	0.000

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

	x	y	z
x	8.933	-0.621	0.000
y	-0.621	8.164	0.000
z	0.000	0.000	9.799

<r²> (average value of r²) Å²

<r²>	165.303
(<r²>)^1/2	12.857

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: wB97X-D/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: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)