CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-272.369623
Energy at 298.15K	-272.381588
HF Energy	-272.369623
Nuclear repulsion energy	306.277880

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3131	17.39
2	A'	3050	3032	24.59
3	A'	3047	3030	47.86
4	A'	3044	3026	7.84
5	A'	2993	2975	46.78
6	A'	2977	2960	37.17
7	A'	1597	1588	1.76
8	A'	1431	1423	0.74
9	A'	1406	1398	3.70
10	A'	1272	1265	0.74
11	A'	1261	1254	0.64
12	A'	1140	1133	0.10
13	A'	1103	1096	5.08
14	A'	1065	1059	0.97
15	A'	1002	996	1.33
16	A'	956	951	0.17
17	A'	935	930	0.45
18	A'	900	895	0.56
19	A'	871	866	5.55
20	A'	789	785	0.79
21	A'	757	753	3.78
22	A'	697	693	34.24
23	A'	462	459	0.88
24	A'	365	363	1.95
25	A"	3123	3105	8.54
26	A"	3042	3025	67.49
27	A"	3032	3014	2.78
28	A"	2980	2963	25.16
29	A"	1407	1399	0.59
30	A"	1314	1306	6.32
31	A"	1250	1243	1.32
32	A"	1226	1219	0.00
33	A"	1220	1213	0.64
34	A"	1184	1177	0.32
35	A"	1146	1140	0.25
36	A"	1093	1086	0.17
37	A"	1011	1005	0.60
38	A"	936	930	0.05
39	A"	919	914	0.01
40	A"	893	888	4.74
41	A"	828	823	3.41
42	A"	782	777	1.63
43	A"	654	650	0.66
44	A"	471	468	0.19
45	A"	247	245	0.00

Unscaled Zero Point Vibrational Energy (zpe) 32512.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 32323.4 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.12993	0.11358	0.09975

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	0.799	0.000
C2	0.224	0.252	1.130
C3	0.224	0.252	-1.130
C4	-1.129	0.784	0.676
C5	-1.129	0.784	-0.676
C6	0.224	-1.277	0.780
C7	0.224	-1.277	-0.780
H8	1.196	1.905	0.000
H9	2.150	0.359	0.000
H10	0.517	0.482	2.171
H11	0.517	0.482	-2.171
H12	-1.978	0.993	1.343
H13	-1.978	0.993	-1.343
H14	1.136	-1.764	1.183
H15	1.136	-1.764	-1.183
H16	-0.652	-1.798	1.215
H17	-0.652	-1.798	-1.215

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5482	1.5482	2.3586	2.3586	2.3962	2.3962	1.1077	1.1105	2.2788	2.2788	3.3916	3.3916	2.8232	2.8232	3.3756	3.3756
C2	1.5482		2.2600	1.5232	2.3190	1.5694	2.4471	2.2252	2.2354	1.1058	3.3223	2.3333	3.3930	2.2138	3.2013	2.2309	3.2355
C3	1.5482	2.2600		2.3190	1.5232	2.4471	1.5694	2.2252	2.2354	3.3223	1.1058	3.3930	2.3333	3.2013	2.2138	3.2355	2.2309
C4	2.3586	1.5232	2.3190		1.3528	2.4685	2.8642	2.6679	3.3751	2.2440	3.3031	1.0991	2.2001	3.4472	3.8838	2.6806	3.2362
C5	2.3586	2.3190	1.5232	1.3528		2.8642	2.4685	2.6679	3.3751	3.3031	2.2440	2.2001	1.0991	3.8838	3.4472	3.2362	2.6806
C6	2.3962	1.5694	2.4471	2.4685	2.8642		1.5599	3.4175	2.6450	2.2620	3.4483	3.2130	3.8094	1.1094	2.2185	1.1075	2.2398
C7	2.3962	2.4471	1.5694	2.8642	2.4685	1.5599		3.4175	2.6450	3.4483	2.2620	3.8094	3.2130	2.2185	1.1094	2.2398	1.1075
H8	1.1077	2.2252	2.2252	2.6679	2.6679	3.4175	3.4175		1.8165	2.6836	2.6836	3.5646	3.5646	3.8556	3.8556	4.3124	4.3124
H9	1.1105	2.2354	2.2354	3.3751	3.3751	2.6450	2.6450	1.8165		2.7200	2.7200	4.3870	4.3870	2.6338	2.6338	3.7385	3.7385
H10	2.2788	1.1058	3.3223	2.2440	3.3031	2.2620	3.4483	2.6836	2.7200		4.3429	2.6782	4.3398	2.5307	4.0842	2.7340	4.2459
H11	2.2788	3.3223	1.1058	3.3031	2.2440	3.4483	2.2620	2.6836	2.7200	4.3429		4.3398	2.6782	4.0842	2.5307	4.2459	2.7340
H12	3.3916	2.3333	3.3930	1.0991	2.2001	3.2130	3.8094	3.5646	4.3870	2.6782	4.3398		2.6851	4.1626	4.8663	3.0930	4.0113
H13	3.3916	3.3930	2.3333	2.2001	1.0991	3.8094	3.2130	3.5646	4.3870	4.3398	2.6782	2.6851		4.8663	4.1626	4.0113	3.0930
H14	2.8232	2.2138	3.2013	3.4472	3.8838	1.1094	2.2185	3.8556	2.6338	2.5307	4.0842	4.1626	4.8663		2.3661	1.7881	2.9911
H15	2.8232	3.2013	2.2138	3.8838	3.4472	2.2185	1.1094	3.8556	2.6338	4.0842	2.5307	4.8663	4.1626	2.3661		2.9911	1.7881
H16	3.3756	2.2309	3.2355	2.6806	3.2362	1.1075	2.2398	4.3124	3.7385	2.7340	4.2459	3.0930	4.0113	1.7881	2.9911		2.4299
H17	3.3756	3.2355	2.2309	3.2362	2.6806	2.2398	1.1075	4.3124	3.7385	4.2459	2.7340	4.0113	3.0930	2.9911	1.7881	2.4299

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.331	C1	C2	C6	100.453
C1	C2	H10	117.348	C1	C3	C5	100.331
C1	C3	C7	100.453	C1	C3	H11	117.348
C2	C1	C3	93.751	C2	C1	H8	112.770
C2	C1	H9	113.423	C2	C4	C5	107.324
C2	C4	H12	124.902	C2	C6	C7	102.889
C2	C6	H14	110.281	C2	C6	H16	111.734
C3	C1	H8	112.770	C3	C1	H9	113.423
C3	C5	C4	107.324	C3	C5	H13	124.902
C3	C7	C6	102.889	C3	C7	H15	110.281
C3	C7	H17	111.734	C4	C2	C6	105.905
C4	C2	H10	116.296	C4	C5	H13	127.303
C5	C3	C7	105.905	C5	C3	H11	116.296
C5	C4	H12	127.303	C6	C2	H10	114.344
C6	C7	H15	111.306	C6	C7	H17	113.126
C7	C3	H11	114.344	C7	C6	H14	111.306
C7	C6	H16	113.126	H8	C1	H9	109.957
H14	C6	H16	107.519	H15	C7	H17	107.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.093
2	C	-0.094
3	C	-0.094
4	C	0.036
5	C	0.036
6	C	0.035
7	C	0.035
8	H	0.014
9	H	0.004
10	H	-0.035
11	H	-0.035
12	H	-0.028
13	H	-0.028
14	H	0.017
15	H	0.017
16	H	0.014
17	H	0.014

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

	x	y	z	Total
	0.150	-0.286	0.000	0.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.720	-0.316	0.000
y	-0.316	-45.080	0.000
z	0.000	0.000	-42.430

Traceless
	x	y	z
x	1.035	-0.316	0.000
y	-0.316	-2.505	0.000
z	0.000	0.000	1.470

Polar
3z²-r²	2.939
x²-y²	2.360
xy	-0.316
xz	0.000
yz	0.000

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

	x	y	z
x	10.516	-0.712	0.000
y	-0.712	9.945	0.000
z	0.000	0.000	11.291

<r²> (average value of r²) Å²

<r²>	166.473
(<r²>)^1/2	12.902

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)