CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-272.444966
Energy at 298.15K	-272.456957
HF Energy	-272.444966
Nuclear repulsion energy	307.438285

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3115	18.17
2	A'	3040	3019	9.98
3	A'	3039	3018	55.34
4	A'	3035	3014	18.25
5	A'	2989	2968	51.04
6	A'	2974	2954	39.70
7	A'	1586	1575	2.45
8	A'	1457	1447	0.86
9	A'	1433	1423	5.40
10	A'	1278	1269	0.54
11	A'	1262	1254	1.40
12	A'	1142	1134	0.07
13	A'	1108	1101	5.73
14	A'	1076	1069	1.37
15	A'	1003	996	1.26
16	A'	955	949	0.35
17	A'	925	919	0.78
18	A'	893	887	0.72
19	A'	864	858	6.93
20	A'	795	790	0.55
21	A'	756	751	3.53
22	A'	701	696	40.58
23	A'	460	457	1.15
24	A'	364	361	2.55
25	A"	3112	3090	9.88
26	A"	3035	3014	68.24
27	A"	3022	3001	3.92
28	A"	2977	2957	25.55
29	A"	1437	1427	1.12
30	A"	1319	1310	9.49
31	A"	1253	1245	1.68
32	A"	1243	1235	0.29
33	A"	1233	1224	1.34
34	A"	1192	1184	0.60
35	A"	1143	1135	0.21
36	A"	1100	1093	0.26
37	A"	1017	1010	0.65
38	A"	938	932	0.01
39	A"	922	915	0.41
40	A"	895	889	4.99
41	A"	822	817	3.89
42	A"	782	776	1.54
43	A"	657	653	0.67
44	A"	472	469	0.19
45	A"	248	246	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32545.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 32321.1 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-pVTZ

A	B	C
0.13080	0.11431	0.10044

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.129	0.796	0.000
C2	0.223	0.253	1.128
C3	0.223	0.253	-1.128
C4	-1.126	0.782	0.672
C5	-1.126	0.782	-0.672
C6	0.223	-1.274	0.779
C7	0.223	-1.274	-0.779
H8	1.196	1.892	0.000
H9	2.138	0.355	0.000
H10	0.513	0.482	2.160
H11	0.513	0.482	-2.160
H12	-1.969	0.987	1.332
H13	-1.969	0.987	-1.332
H14	1.127	-1.757	1.177
H15	1.127	-1.757	-1.177
H16	-0.646	-1.790	1.207
H17	-0.646	-1.790	-1.207

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5450	1.5450	2.3527	2.3527	2.3903	2.3903	1.0981	1.1007	2.2681	2.2681	3.3771	3.3771	2.8108	2.8108	3.3608	3.3608
C2	1.5450		2.2555	1.5186	2.3103	1.5672	2.4431	2.2146	2.2244	1.0961	3.3083	2.3199	3.3748	2.2046	3.1890	2.2219	3.2222
C3	1.5450	2.2555		2.3103	1.5186	2.4431	1.5672	2.2146	2.2244	3.3083	1.0961	3.3748	2.3199	3.1890	2.2046	3.2222	2.2219
C4	2.3527	1.5186	2.3103		1.3441	2.4618	2.8554	2.6598	3.3589	2.2333	3.2854	1.0897	2.1834	3.4318	3.8654	2.6710	3.2217
C5	2.3527	2.3103	1.5186	1.3441		2.8554	2.4618	2.6598	3.3589	3.2854	2.2333	2.1834	1.0897	3.8654	3.4318	3.2217	2.6710
C6	2.3903	1.5672	2.4431	2.4618	2.8554		1.5573	3.4029	2.6321	2.2530	3.4356	3.1971	3.7906	1.0996	2.2080	1.0975	2.2281
C7	2.3903	2.4431	1.5672	2.8554	2.4618	1.5573		3.4029	2.6321	3.4356	2.2530	3.7906	3.1971	2.2080	1.0996	2.2281	1.0975
H8	1.0981	2.2146	2.2146	2.6598	2.6598	3.4029	3.4029		1.8020	2.6687	2.6687	3.5510	3.5510	3.8343	3.8343	4.2906	4.2906
H9	1.1007	2.2244	2.2244	3.3589	3.3589	2.6321	2.6321	1.8020		2.7060	2.7060	4.3626	4.3626	2.6203	2.6203	3.7159	3.7159
H10	2.2681	1.0961	3.3083	2.2333	3.2854	2.2530	3.4356	2.6687	2.7060		4.3199	2.6640	4.3130	2.5208	4.0649	2.7223	4.2238
H11	2.2681	3.3083	1.0961	3.2854	2.2333	3.4356	2.2530	2.6687	2.7060	4.3199		4.3130	2.6640	4.0649	2.5208	4.2238	2.7223
H12	3.3771	2.3199	3.3748	1.0897	2.1834	3.1971	3.7906	3.5510	4.3626	2.6640	4.3130		2.6633	4.1394	4.8378	3.0783	3.9882
H13	3.3771	3.3748	2.3199	2.1834	1.0897	3.7906	3.1971	3.5510	4.3626	4.3130	2.6640	2.6633		4.8378	4.1394	3.9882	3.0783
H14	2.8108	2.2046	3.1890	3.4318	3.8654	1.0996	2.2080	3.8343	2.6203	2.5208	4.0649	4.1394	4.8378		2.3540	1.7739	2.9715
H15	2.8108	3.1890	2.2046	3.8654	3.4318	2.2080	1.0996	3.8343	2.6203	4.0649	2.5208	4.8378	4.1394	2.3540		2.9715	1.7739
H16	3.3608	2.2219	3.2222	2.6710	3.2217	1.0975	2.2281	4.2906	3.7159	2.7223	4.2238	3.0783	3.9882	1.7739	2.9715		2.4143
H17	3.3608	3.2222	2.2219	3.2217	2.6710	2.2281	1.0975	4.2906	3.7159	4.2238	2.7223	3.9882	3.0783	2.9715	1.7739	2.4143

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.335	C1	C2	C6	100.356
C1	C2	H10	117.338	C1	C3	C5	100.335
C1	C3	C7	100.356	C1	C3	H11	117.338
C2	C1	C3	93.757	C2	C1	H8	112.738
C2	C1	H9	113.378	C2	C4	C5	107.463
C2	C4	H12	124.794	C2	C6	C7	102.870
C2	C6	H14	110.293	C2	C6	H16	111.783
C3	C1	H8	112.738	C3	C1	H9	113.378
C3	C5	C4	107.463	C3	C5	H13	124.794
C3	C7	C6	102.870	C3	C7	H15	110.293
C3	C7	H17	111.783	C4	C2	C6	105.830
C4	C2	H10	116.401	C4	C5	H13	127.253
C5	C3	C7	105.830	C5	C3	H11	116.401
C5	C4	H12	127.253	C6	C2	H10	114.384
C6	C7	H15	111.239	C6	C7	H17	112.982
C7	C3	H11	114.384	C7	C6	H14	111.239
C7	C6	H16	112.982	H8	C1	H9	110.081
H14	C6	H16	107.679	H15	C7	H17	107.679

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.114
2	C	-0.013
3	C	-0.013
4	C	-0.150
5	C	-0.150
6	C	-0.142
7	C	-0.142
8	H	0.068
9	H	0.060
10	H	0.052
11	H	0.052
12	H	0.096
13	H	0.096
14	H	0.079
15	H	0.079
16	H	0.071
17	H	0.071

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

	x	y	z	Total
	0.186	-0.308	0.000	0.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.892	-0.273	0.000
y	-0.273	-45.518	0.000
z	0.000	0.000	-42.564

Traceless
	x	y	z
x	1.149	-0.273	0.000
y	-0.273	-2.790	0.000
z	0.000	0.000	1.641

Polar
3z²-r²	3.282
x²-y²	2.626
xy	-0.273
xz	0.000
yz	0.000

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

	x	y	z
x	11.058	-0.643	0.000
y	-0.643	10.885	0.000
z	0.000	0.000	11.838

<r²> (average value of r²) Å²

<r²>	165.589
(<r²>)^1/2	12.868

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)