CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-271.866218
Energy at 298.15K	-271.878434
HF Energy	-270.906161
Nuclear repulsion energy	308.167993

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3078	17.95
2	A'	3162	3005	44.89
3	A'	3158	3001	24.52
4	A'	3145	2989	7.45
5	A'	3098	2944	45.72
6	A'	3082	2929	34.44
7	A'	1606	1527	0.82
8	A'	1548	1471	1.60
9	A'	1525	1449	6.84
10	A'	1347	1280	1.02
11	A'	1324	1259	2.47
12	A'	1205	1145	0.42
13	A'	1163	1105	6.48
14	A'	1118	1063	1.61
15	A'	1055	1003	1.29
16	A'	999	950	0.56
17	A'	978	930	0.52
18	A'	939	892	1.29
19	A'	908	863	5.95
20	A'	835	794	0.73
21	A'	790	750	4.37
22	A'	726	690	49.93
23	A'	481	457	1.43
24	A'	381	362	3.41
25	A"	3214	3055	7.88
26	A"	3146	2989	0.64
27	A"	3142	2986	64.19
28	A"	3087	2934	24.56
29	A"	1525	1450	1.71
30	A"	1378	1310	11.06
31	A"	1318	1252	5.20
32	A"	1297	1232	0.13
33	A"	1291	1227	0.70
34	A"	1255	1192	0.65
35	A"	1202	1142	0.04
36	A"	1156	1098	0.31
37	A"	1063	1010	0.41
38	A"	983	934	0.04
39	A"	963	915	0.22
40	A"	902	857	4.77
41	A"	861	818	4.52
42	A"	813	773	1.55
43	A"	674	641	0.40
44	A"	483	459	0.13
45	A"	252	240	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33908.5 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 32223.2 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 MP2/6-311G*

A	B	C
0.13131	0.11505	0.10084

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	0.794	0.000
C2	0.223	0.251	1.126
C3	0.223	0.251	-1.126
C4	-1.123	0.780	0.675
C5	-1.123	0.780	-0.675
C6	0.223	-1.270	0.778
C7	0.223	-1.270	-0.778
H8	1.186	1.886	0.000
H9	2.130	0.357	0.000
H10	0.515	0.483	2.154
H11	0.515	0.483	-2.154
H12	-1.967	0.980	1.330
H13	-1.967	0.980	-1.330
H14	1.125	-1.750	1.173
H15	1.125	-1.750	-1.173
H16	-0.643	-1.782	1.204
H17	-0.643	-1.782	-1.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5401	1.5401	2.3461	2.3461	2.3819	2.3819	1.0936	1.0966	2.2598	2.2598	3.3696	3.3696	2.8011	2.8011	3.3470	3.3470
C2	1.5401		2.2521	1.5151	2.3104	1.5608	2.4371	2.2054	2.2163	1.0930	3.3009	2.3174	3.3705	2.1956	3.1787	2.2114	3.2114
C3	1.5401	2.2521		2.3104	1.5151	2.4371	1.5608	2.2054	2.2163	3.3009	1.0930	3.3705	2.3174	3.1787	2.1956	3.2114	2.2114
C4	2.3461	1.5151	2.3104		1.3509	2.4545	2.8506	2.6478	3.3489	2.2262	3.2826	1.0864	2.1848	3.4205	3.8561	2.6587	3.2128
C5	2.3461	2.3104	1.5151	1.3509		2.8506	2.4545	2.6478	3.3489	3.2826	2.2262	2.1848	1.0864	3.8561	3.4205	3.2128	2.6587
C6	2.3819	1.5608	2.4371	2.4545	2.8506		1.5556	3.3894	2.6239	2.2473	3.4280	3.1882	3.7818	1.0950	2.2019	1.0930	2.2227
C7	2.3819	2.4371	1.5608	2.8506	2.4545	1.5556		3.3894	2.6239	3.4280	2.2473	3.7818	3.1882	2.2019	1.0950	2.2227	1.0930
H8	1.0936	2.2054	2.2054	2.6478	2.6478	3.3894	3.3894		1.7963	2.6565	2.6565	3.5395	3.5395	3.8205	3.8205	4.2711	4.2711
H9	1.0966	2.2163	2.2163	3.3489	3.3489	2.6239	2.6239	1.7963		2.6950	2.6950	4.3517	4.3517	2.6125	2.6125	3.7029	3.7029
H10	2.2598	1.0930	3.3009	2.2262	3.2826	2.2473	3.4280	2.6565	2.6950		4.3077	2.6615	4.3059	2.5140	4.0529	2.7147	4.2122
H11	2.2598	3.3009	1.0930	3.2826	2.2262	3.4280	2.2473	2.6565	2.6950	4.3077		4.3059	2.6615	4.0529	2.5140	4.2122	2.7147
H12	3.3696	2.3174	3.3705	1.0864	2.1848	3.1882	3.7818	3.5395	4.3517	2.6615	4.3059		2.6598	4.1275	4.8246	3.0649	3.9747
H13	3.3696	3.3705	2.3174	2.1848	1.0864	3.7818	3.1882	3.5395	4.3517	4.3059	2.6615	2.6598		4.8246	4.1275	3.9747	3.0649
H14	2.8011	2.1956	3.1787	3.4205	3.8561	1.0950	2.2019	3.8205	2.6125	2.5140	4.0529	4.1275	4.8246		2.3460	1.7687	2.9626
H15	2.8011	3.1787	2.1956	3.8561	3.4205	2.2019	1.0950	3.8205	2.6125	4.0529	2.5140	4.8246	4.1275	2.3460		2.9626	1.7687
H16	3.3470	2.2114	3.2114	2.6587	3.2128	1.0930	2.2227	4.2711	3.7029	2.7147	4.2122	3.0649	3.9747	1.7687	2.9626		2.4080
H17	3.3470	3.2114	2.2114	3.2128	2.6587	2.2227	1.0930	4.2711	3.7029	4.2122	2.7147	3.9747	3.0649	2.9626	1.7687	2.4080

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.330	C1	C2	C6	100.371
C1	C2	H10	117.222	C1	C3	C5	100.330
C1	C3	C7	100.371	C1	C3	H11	117.222
C2	C1	C3	93.963	C2	C1	H8	112.625
C2	C1	H9	113.326	C2	C4	C5	107.301
C2	C4	H12	125.130	C2	C6	C7	102.893
C2	C6	H14	110.293	C2	C6	H16	111.670
C3	C1	H8	112.625	C3	C1	H9	113.326
C3	C5	C4	107.301	C3	C5	H13	125.130
C3	C7	C6	102.893	C3	C7	H15	110.293
C3	C7	H17	111.670	C4	C2	C6	105.868
C4	C2	H10	116.268	C4	C5	H13	127.041
C5	C3	C7	105.868	C5	C3	H11	116.268
C5	C4	H12	127.041	C6	C2	H10	114.590
C6	C7	H15	111.155	C6	C7	H17	112.951
C7	C3	H11	114.590	C7	C6	H14	111.155
C7	C6	H16	112.951	H8	C1	H9	110.198
H14	C6	H16	107.869	H15	C7	H17	107.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)