CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-272.695641
Energy at 298.15K	-272.707848
HF Energy	-272.695641
Nuclear repulsion energy	308.922960

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3100	16.97
2	A'	3145	3002	33.63
3	A'	3142	3000	35.51
4	A'	3138	2995	10.48
5	A'	3087	2947	48.42
6	A'	3071	2932	36.48
7	A'	1667	1591	1.22
8	A'	1514	1445	0.62
9	A'	1487	1419	3.01
10	A'	1336	1276	0.62
11	A'	1322	1262	0.64
12	A'	1198	1144	0.23
13	A'	1154	1102	4.57
14	A'	1120	1069	1.13
15	A'	1044	997	1.34
16	A'	990	945	0.34
17	A'	969	925	0.34
18	A'	932	890	0.59
19	A'	903	862	5.24
20	A'	823	786	0.57
21	A'	787	751	6.51
22	A'	740	707	30.54
23	A'	474	452	0.92
24	A'	378	361	1.64
25	A"	3221	3075	7.57
26	A"	3136	2994	67.96
27	A"	3126	2985	3.23
28	A"	3075	2936	24.92
29	A"	1489	1422	0.57
30	A"	1375	1313	8.26
31	A"	1312	1252	1.93
32	A"	1290	1232	0.01
33	A"	1282	1224	0.60
34	A"	1243	1187	0.35
35	A"	1202	1147	0.25
36	A"	1143	1092	0.28
37	A"	1055	1008	0.92
38	A"	974	930	0.00
39	A"	968	924	1.01
40	A"	940	898	4.03
41	A"	856	817	3.46
42	A"	810	773	1.53
43	A"	679	648	0.70
44	A"	487	465	0.19
45	A"	251	240	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33790.2 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 32259.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.13224	0.11527	0.10129

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	0.791	0.000
C2	0.222	0.250	1.122
C3	0.222	0.250	-1.122
C4	-1.121	0.781	0.667
C5	-1.121	0.781	-0.667
C6	0.222	-1.269	0.775
C7	0.222	-1.269	-0.775
H8	1.192	1.881	0.000
H9	2.127	0.354	0.000
H10	0.510	0.477	2.148
H11	0.510	0.477	-2.148
H12	-1.954	0.994	1.325
H13	-1.954	0.994	-1.325
H14	1.120	-1.751	1.171
H15	1.120	-1.751	-1.171
H16	-0.642	-1.783	1.201
H17	-0.642	-1.783	-1.201

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5376	1.5376	2.3420	2.3420	2.3788	2.3788	1.0920	1.0948	2.2559	2.2559	3.3572	3.3572	2.7987	2.7987	3.3445	3.3445
C2	1.5376		2.2435	1.5144	2.2995	1.5578	2.4303	2.2044	2.2135	1.0897	3.2902	2.3091	3.3582	2.1936	3.1728	2.2103	3.2053
C3	1.5376	2.2435		2.2995	1.5144	2.4303	1.5578	2.2044	2.2135	3.2902	1.0897	3.3582	2.3091	3.1728	2.1936	3.2053	2.2103
C4	2.3420	1.5144	2.2995		1.3346	2.4534	2.8441	2.6468	3.3439	2.2238	3.2678	1.0826	2.1700	3.4190	3.8491	2.6627	3.2087
C5	2.3420	2.2995	1.5144	1.3346		2.8441	2.4534	2.6468	3.3439	3.2678	2.2238	2.1700	1.0826	3.8491	3.4190	3.2087	2.6627
C6	2.3788	1.5578	2.4303	2.4534	2.8441		1.5508	3.3859	2.6202	2.2395	3.4172	3.1876	3.7776	1.0936	2.1974	1.0915	2.2173
C7	2.3788	2.4303	1.5578	2.8441	2.4534	1.5508		3.3859	2.6202	3.4172	2.2395	3.7776	3.1876	2.1974	1.0936	2.2173	1.0915
H8	1.0920	2.2044	2.2044	2.6468	2.6468	3.3859	3.3859		1.7909	2.6552	2.6552	3.5271	3.5271	3.8166	3.8166	4.2696	4.2696
H9	1.0948	2.2135	2.2135	3.3439	3.3439	2.6202	2.6202	1.7909		2.6917	2.6917	4.3389	4.3389	2.6106	2.6106	3.6983	3.6983
H10	2.2559	1.0897	3.2902	2.2238	3.2678	2.2395	3.4172	2.6552	2.6917		4.2959	2.6488	4.2897	2.5080	4.0438	2.7075	4.2011
H11	2.2559	3.2902	1.0897	3.2678	2.2238	3.4172	2.2395	2.6552	2.6917	4.2959		4.2897	2.6488	4.0438	2.5080	4.2011	2.7075
H12	3.3572	2.3091	3.3582	1.0826	2.1700	3.1876	3.7776	3.5271	4.3389	2.6488	4.2897		2.6502	4.1246	4.8187	3.0743	3.9771
H13	3.3572	3.3582	2.3091	2.1700	1.0826	3.7776	3.1876	3.5271	4.3389	4.2897	2.6488	2.6502		4.8187	4.1246	3.9771	3.0743
H14	2.7987	2.1936	3.1728	3.4190	3.8491	1.0936	2.1974	3.8166	2.6106	2.5080	4.0438	4.1246	4.8187		2.3423	1.7627	2.9553
H15	2.7987	3.1728	2.1936	3.8491	3.4190	2.1974	1.0936	3.8166	2.6106	4.0438	2.5080	4.8187	4.1246	2.3423		2.9553	1.7627
H16	3.3445	2.2103	3.2053	2.6627	3.2087	1.0915	2.2173	4.2696	3.6983	2.7075	4.2011	3.0743	3.9771	1.7627	2.9553		2.4020
H17	3.3445	3.2053	2.2103	3.2087	2.6627	2.2173	1.0915	4.2696	3.6983	4.2011	2.7075	3.9771	3.0743	2.9553	1.7627	2.4020

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.237	C1	C2	C6	100.433
C1	C2	H10	117.310	C1	C3	C5	100.237
C1	C3	C7	100.433	C1	C3	H11	117.310
C2	C1	C3	93.696	C2	C1	H8	112.828
C2	C1	H9	113.390	C2	C4	C5	107.462
C2	C4	H12	124.700	C2	C6	C7	102.844
C2	C6	H14	110.426	C2	C6	H16	111.872
C3	C1	H8	112.828	C3	C1	H9	113.390
C3	C5	C4	107.462	C3	C5	H13	124.700
C3	C7	C6	102.844	C3	C7	H15	110.426
C3	C7	H17	111.872	C4	C2	C6	105.981
C4	C2	H10	116.338	C4	C5	H13	127.416
C5	C3	C7	105.981	C5	C3	H11	116.338
C5	C4	H12	127.416	C6	C2	H10	114.369
C6	C7	H15	111.216	C6	C7	H17	112.948
C7	C3	H11	114.369	C7	C6	H14	111.216
C7	C6	H16	112.948	H8	C1	H9	109.959
H14	C6	H16	107.552	H15	C7	H17	107.552

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.256
2	C	-0.099
3	C	-0.099
4	C	-0.106
5	C	-0.106
6	C	-0.257
7	C	-0.257
8	H	0.127
9	H	0.117
10	H	0.094
11	H	0.094
12	H	0.121
13	H	0.121
14	H	0.125
15	H	0.125
16	H	0.128
17	H	0.128

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

	x	y	z	Total
	0.087	-0.244	0.000	0.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.601	-0.361	0.000
y	-0.361	-44.029	0.000
z	0.000	0.000	-41.413

Traceless
	x	y	z
x	1.120	-0.361	0.000
y	-0.361	-2.522	0.000
z	0.000	0.000	1.402

Polar
3z²-r²	2.804
x²-y²	2.428
xy	-0.361
xz	0.000
yz	0.000

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

	x	y	z
x	9.755	-0.639	0.000
y	-0.639	9.246	0.000
z	0.000	0.000	10.550

<r²> (average value of r²) Å²

<r²>	163.496
(<r²>)^1/2	12.787

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)