CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-272.698215
Energy at 298.15K	-272.710470
HF Energy	-272.698215
Nuclear repulsion energy	308.554337

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3234	23.68
2	A'	3139	3139	59.57
3	A'	3137	3137	30.46
4	A'	3131	3131	19.12
5	A'	3086	3086	61.11
6	A'	3069	3069	45.20
7	A'	1675	1675	1.68
8	A'	1542	1542	1.63
9	A'	1514	1514	5.50
10	A'	1352	1352	0.85
11	A'	1327	1327	1.61
12	A'	1216	1216	0.50
13	A'	1170	1170	5.87
14	A'	1118	1118	1.53
15	A'	1055	1055	1.34
16	A'	990	990	0.82
17	A'	969	969	0.60
18	A'	931	931	1.70
19	A'	904	904	6.02
20	A'	836	836	0.51
21	A'	789	789	4.34
22	A'	731	731	48.31
23	A'	487	487	1.38
24	A'	386	386	3.74
25	A"	3208	3208	13.58
26	A"	3130	3130	84.89
27	A"	3119	3119	4.64
28	A"	3072	3072	31.89
29	A"	1514	1514	1.48
30	A"	1378	1378	11.18
31	A"	1325	1325	3.75
32	A"	1302	1302	0.19
33	A"	1287	1287	1.89
34	A"	1259	1259	0.40
35	A"	1210	1210	0.12
36	A"	1149	1149	0.46
37	A"	1066	1066	0.83
38	A"	973	973	0.08
39	A"	963	963	1.01
40	A"	937	937	3.77
41	A"	855	855	4.14
42	A"	813	813	2.51
43	A"	681	681	0.45
44	A"	491	491	0.13
45	A"	265	265	0.04

Unscaled Zero Point Vibrational Energy (zpe) 33892.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 33892.2 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 wB97X-D/6-311G*

A	B	C
0.13201	0.11488	0.10100

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	0.790	0.000
C2	0.222	0.250	1.123
C3	0.222	0.250	-1.123
C4	-1.123	0.784	0.667
C5	-1.123	0.784	-0.667
C6	0.222	-1.271	0.777
C7	0.222	-1.271	-0.777
H8	1.203	1.879	0.000
H9	2.129	0.347	0.000
H10	0.509	0.478	2.150
H11	0.509	0.478	-2.150
H12	-1.958	1.001	1.323
H13	-1.958	1.001	-1.323
H14	1.120	-1.751	1.175
H15	1.120	-1.751	-1.175
H16	-0.643	-1.784	1.202
H17	-0.643	-1.784	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5400	1.5400	2.3468	2.3468	2.3812	2.3812	1.0921	1.0949	2.2583	2.2583	3.3633	3.3633	2.7993	2.7993	3.3470	3.3470
C2	1.5400		2.2456	1.5176	2.3015	1.5596	2.4334	2.2090	2.2149	1.0902	3.2928	2.3146	3.3612	2.1939	3.1762	2.2115	3.2077
C3	1.5400	2.2456		2.3015	1.5176	2.4334	1.5596	2.2090	2.2149	3.2928	1.0902	3.3612	2.3146	3.1762	2.1939	3.2077	2.2115
C4	2.3468	1.5176	2.3015		1.3331	2.4588	2.8490	2.6564	3.3479	2.2263	3.2692	1.0839	2.1683	3.4234	3.8537	2.6674	3.2125
C5	2.3468	2.3015	1.5176	1.3331		2.8490	2.4588	2.6564	3.3479	3.2692	2.2263	2.1683	1.0839	3.8537	3.4234	3.2125	2.6674
C6	2.3812	1.5596	2.4334	2.4588	2.8490		1.5536	3.3899	2.6189	2.2417	3.4211	3.1958	3.7846	1.0936	2.2013	1.0916	2.2196
C7	2.3812	2.4334	1.5596	2.8490	2.4588	1.5536		3.3899	2.6189	3.4211	2.2417	3.7846	3.1958	2.2013	1.0936	2.2196	1.0916
H8	1.0921	2.2090	2.2090	2.6564	2.6564	3.3899	3.3899		1.7894	2.6584	2.6584	3.5379	3.5379	3.8165	3.8165	4.2748	4.2748
H9	1.0949	2.2149	2.2149	3.3479	3.3479	2.6189	2.6189	1.7894		2.6946	2.6946	4.3449	4.3449	2.6078	2.6078	3.6972	3.6972
H10	2.2583	1.0902	3.2928	2.2263	3.2692	2.2417	3.4211	2.6584	2.6946		4.2991	2.6540	4.2914	2.5084	4.0487	2.7093	4.2042
H11	2.2583	3.2928	1.0902	3.2692	2.2263	3.4211	2.2417	2.6584	2.6946	4.2991		4.2914	2.6540	4.0487	2.5084	4.2042	2.7093
H12	3.3633	2.3146	3.3612	1.0839	2.1683	3.1958	3.7846	3.5379	4.3449	2.6540	4.2914		2.6454	4.1320	4.8258	3.0827	3.9828
H13	3.3633	3.3612	2.3146	2.1683	1.0839	3.7846	3.1958	3.5379	4.3449	4.2914	2.6540	2.6454		4.8258	4.1320	3.9828	3.0827
H14	2.7993	2.1939	3.1762	3.4234	3.8537	1.0936	2.2013	3.8165	2.6078	2.5084	4.0487	4.1320	4.8258		2.3492	1.7636	2.9593
H15	2.7993	3.1762	2.1939	3.8537	3.4234	2.2013	1.0936	3.8165	2.6078	4.0487	2.5084	4.8258	4.1320	2.3492		2.9593	1.7636
H16	3.3470	2.2115	3.2077	2.6674	3.2125	1.0916	2.2196	4.2748	3.6972	2.7093	4.2042	3.0827	3.9828	1.7636	2.9593		2.4040
H17	3.3470	3.2077	2.2115	3.2125	2.6674	2.2196	1.0916	4.2748	3.6972	4.2042	2.7093	3.9828	3.0827	2.9593	1.7636	2.4040

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.261	C1	C2	C6	100.386
C1	C2	H10	117.298	C1	C3	C5	100.261
C1	C3	C7	100.386	C1	C3	H11	117.298
C2	C1	C3	93.621	C2	C1	H8	113.020
C2	C1	H9	113.323	C2	C4	C5	107.495
C2	C4	H12	124.841	C2	C6	C7	102.818
C2	C6	H14	110.322	C2	C6	H16	111.838
C3	C1	H8	113.020	C3	C1	H9	113.323
C3	C5	C4	107.495	C3	C5	H13	124.841
C3	C7	C6	102.818	C3	C7	H15	110.322
C3	C7	H17	111.838	C4	C2	C6	106.068
C4	C2	H10	116.275	C4	C5	H13	127.254
C5	C3	C7	106.068	C5	C3	H11	116.275
C5	C4	H12	127.254	C6	C2	H10	114.389
C6	C7	H15	111.332	C6	C7	H17	112.925
C7	C3	H11	114.389	C7	C6	H14	111.332
C7	C6	H16	112.925	H8	C1	H9	109.810
H14	C6	H16	107.616	H15	C7	H17	107.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.375
2	C	-0.311
3	C	-0.311
4	C	-0.160
5	C	-0.160
6	C	-0.407
7	C	-0.407
8	H	0.224
9	H	0.212
10	H	0.207
11	H	0.207
12	H	0.200
13	H	0.200
14	H	0.220
15	H	0.220
16	H	0.222
17	H	0.222

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

	x	y	z	Total
	0.106	-0.269	0.000	0.289
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.280	-0.415	0.000
y	-0.415	-45.256	0.000
z	0.000	0.000	-42.044

Traceless
	x	y	z
x	1.370	-0.415	0.000
y	-0.415	-3.094	0.000
z	0.000	0.000	1.724

Polar
3z²-r²	3.448
x²-y²	2.976
xy	-0.415
xz	0.000
yz	0.000

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

	x	y	z
x	10.024	-0.566	0.000
y	-0.566	9.701	0.000
z	0.000	0.000	10.927

<r²> (average value of r²) Å²

<r²>	164.382
(<r²>)^1/2	12.821

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: wB97X-D/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)