CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-272.443584
Energy at 298.15K	-272.455782
HF Energy	-272.443584
Nuclear repulsion energy	308.508677

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3101	16.65
2	A'	3144	3002	35.71
3	A'	3142	3000	39.19
4	A'	3138	2996	11.55
5	A'	3086	2946	55.68
6	A'	3071	2933	41.84
7	A'	1660	1585	4.14
8	A'	1516	1448	1.22
9	A'	1490	1422	5.98
10	A'	1334	1274	0.59
11	A'	1320	1261	1.94
12	A'	1198	1144	0.48
13	A'	1152	1100	6.05
14	A'	1117	1067	1.69
15	A'	1044	997	1.46
16	A'	989	945	0.59
17	A'	968	925	0.56
18	A'	930	888	1.28
19	A'	899	858	7.66
20	A'	825	788	0.79
21	A'	784	749	5.99
22	A'	732	699	50.88
23	A'	478	457	1.50
24	A'	379	362	3.48
25	A"	3222	3077	8.76
26	A"	3136	2995	72.59
27	A"	3127	2985	3.26
28	A"	3074	2935	30.27
29	A"	1489	1421	1.21
30	A"	1375	1313	10.66
31	A"	1310	1251	3.84
32	A"	1289	1231	0.29
33	A"	1282	1224	0.95
34	A"	1240	1184	0.58
35	A"	1203	1148	0.16
36	A"	1142	1090	0.40
37	A"	1055	1007	0.78
38	A"	973	929	0.00
39	A"	961	917	0.44
40	A"	938	895	4.70
41	A"	855	816	4.69
42	A"	810	774	1.76
43	A"	677	646	0.58
44	A"	487	465	0.17
45	A"	255	244	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33771.4 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 32244.9 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 HSEh1PBE/6-31+G**

A	B	C
0.13192	0.11506	0.10099

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	0.790	0.000
C2	0.222	0.250	1.123
C3	0.222	0.250	-1.123
C4	-1.122	0.783	0.670
C5	-1.122	0.783	-0.670
C6	0.222	-1.270	0.776
C7	0.222	-1.270	-0.776
H8	1.195	1.882	0.000
H9	2.129	0.350	0.000
H10	0.512	0.478	2.152
H11	0.512	0.478	-2.152
H12	-1.959	0.997	1.327
H13	-1.959	0.997	-1.327
H14	1.123	-1.751	1.173
H15	1.123	-1.751	-1.173
H16	-0.643	-1.786	1.203
H17	-0.643	-1.786	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5387	1.5387	2.3439	2.3439	2.3794	2.3794	1.0942	1.0969	2.2589	2.2589	3.3632	3.3632	2.7986	2.7986	3.3474	3.3474
C2	1.5387		2.2466	1.5149	2.3038	1.5593	2.4328	2.2074	2.2156	1.0925	3.2957	2.3147	3.3644	2.1948	3.1762	2.2132	3.2098
C3	1.5387	2.2466		2.3038	1.5149	2.4328	1.5593	2.2074	2.2156	3.2957	1.0925	3.3644	2.3147	3.1762	2.1948	3.2098	2.2132
C4	2.3439	1.5149	2.3038		1.3410	2.4562	2.8485	2.6504	3.3473	2.2260	3.2751	1.0854	2.1763	3.4224	3.8547	2.6666	3.2151
C5	2.3439	2.3038	1.5149	1.3410		2.8485	2.4562	2.6504	3.3473	3.2751	2.2260	2.1763	1.0854	3.8547	3.4224	3.2151	2.6666
C6	2.3794	1.5593	2.4328	2.4562	2.8485		1.5522	3.3891	2.6202	2.2432	3.4222	3.1940	3.7842	1.0958	2.2005	1.0937	2.2205
C7	2.3794	2.4328	1.5593	2.8485	2.4562	1.5522		3.3891	2.6202	3.4222	2.2432	3.7842	3.1940	2.2005	1.0958	2.2205	1.0937
H8	1.0942	2.2074	2.2074	2.6504	2.6504	3.3891	3.3891		1.7941	2.6587	2.6587	3.5346	3.5346	3.8182	3.8182	4.2752	4.2752
H9	1.0969	2.2156	2.2156	3.3473	3.3473	2.6202	2.6202	1.7941		2.6949	2.6949	4.3467	4.3467	2.6082	2.6082	3.7006	3.7006
H10	2.2589	1.0925	3.2957	2.2260	3.2751	2.2432	3.4222	2.6587	2.6949		4.3035	2.6562	4.2983	2.5097	4.0491	2.7124	4.2084
H11	2.2589	3.2957	1.0925	3.2751	2.2260	3.4222	2.2432	2.6587	2.6949	4.3035		4.2983	2.6562	4.0491	2.5097	4.2084	2.7124
H12	3.3632	2.3147	3.3644	1.0854	2.1763	3.1940	3.7842	3.5346	4.3467	2.6562	4.2983		2.6536	4.1322	4.8271	3.0806	3.9843
H13	3.3632	3.3644	2.3147	2.1763	1.0854	3.7842	3.1940	3.5346	4.3467	4.2983	2.6562	2.6536		4.8271	4.1322	3.9843	3.0806
H14	2.7986	2.1948	3.1762	3.4224	3.8547	1.0958	2.2005	3.8182	2.6082	2.5097	4.0491	4.1322	4.8271		2.3461	1.7669	2.9608
H15	2.7986	3.1762	2.1948	3.8547	3.4224	2.2005	1.0958	3.8182	2.6082	4.0491	2.5097	4.8271	4.1322	2.3461		2.9608	1.7669
H16	3.3474	2.2132	3.2098	2.6666	3.2151	1.0937	2.2205	4.2752	3.7006	2.7124	4.2084	3.0806	3.9843	1.7669	2.9608		2.4058
H17	3.3474	3.2098	2.2132	3.2151	2.6666	2.2205	1.0937	4.2752	3.7006	4.2084	2.7124	3.9843	3.0806	2.9608	1.7669	2.4058

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.269	C1	C2	C6	100.354
C1	C2	H10	117.294	C1	C3	C5	100.269
C1	C3	C7	100.354	C1	C3	H11	117.294
C2	C1	C3	93.779	C2	C1	H8	112.849
C2	C1	H9	113.350	C2	C4	C5	107.392
C2	C4	H12	124.968	C2	C6	C7	102.867
C2	C6	H14	110.295	C2	C6	H16	111.871
C3	C1	H8	112.849	C3	C1	H9	113.350
C3	C5	C4	107.392	C3	C5	H13	124.968
C3	C7	C6	102.867	C3	C7	H15	110.295
C3	C7	H17	111.871	C4	C2	C6	106.054
C4	C2	H10	116.301	C4	C5	H13	127.205
C5	C3	C7	106.054	C5	C3	H11	116.301
C5	C4	H12	127.205	C6	C2	H10	114.397
C6	C7	H15	111.241	C6	C7	H17	112.970
C7	C3	H11	114.397	C7	C6	H14	111.241
C7	C6	H16	112.970	H8	C1	H9	109.929
H14	C6	H16	107.607	H15	C7	H17	107.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.522
2	C	0.125
3	C	0.125
4	C	-0.234
5	C	-0.234
6	C	-0.416
7	C	-0.416
8	H	0.173
9	H	0.156
10	H	0.145
11	H	0.145
12	H	0.148
13	H	0.148
14	H	0.164
15	H	0.164
16	H	0.164
17	H	0.164

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

	x	y	z	Total
	0.204	-0.346	0.000	0.401
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.711	-0.290	0.000
y	-0.290	-45.590	0.000
z	0.000	0.000	-42.233

Traceless
	x	y	z
x	1.201	-0.290	0.000
y	-0.290	-3.118	0.000
z	0.000	0.000	1.917

Polar
3z²-r²	3.834
x²-y²	2.879
xy	-0.290
xz	0.000
yz	0.000

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

	x	y	z
x	10.627	-0.568	0.000
y	-0.568	10.686	0.000
z	0.000	0.000	11.486

<r²> (average value of r²) Å²

<r²>	164.577
(<r²>)^1/2	12.829

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)