CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-271.627893
Energy at 298.15K	-271.640393
HF Energy	-270.861575
Nuclear repulsion energy	309.520513

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3097	17.88
2	A'	3251	3003	30.71
3	A'	3247	2999	58.67
4	A'	3242	2995	7.31
5	A'	3196	2952	51.62
6	A'	3182	2939	34.22
7	A'	1764	1629	0.63
8	A'	1623	1499	0.75
9	A'	1599	1477	2.26
10	A'	1430	1321	0.32
11	A'	1410	1303	0.93
12	A'	1294	1196	0.73
13	A'	1223	1130	4.59
14	A'	1185	1095	0.94
15	A'	1111	1026	1.47
16	A'	1038	959	0.65
17	A'	1022	944	0.24
18	A'	978	903	1.18
19	A'	945	873	5.67
20	A'	873	806	0.35
21	A'	828	765	7.11
22	A'	785	725	37.91
23	A'	505	467	0.89
24	A'	405	374	2.14
25	A"	3327	3073	8.00
26	A"	3239	2992	73.31
27	A"	3230	2984	3.79
28	A"	3182	2939	26.31
29	A"	1596	1474	0.56
30	A"	1462	1350	8.91
31	A"	1408	1300	2.84
32	A"	1377	1272	0.08
33	A"	1371	1267	0.49
34	A"	1325	1224	0.38
35	A"	1288	1190	0.10
36	A"	1212	1119	0.46
37	A"	1121	1035	0.99
38	A"	1025	947	0.05
39	A"	1018	940	1.29
40	A"	993	917	2.75
41	A"	895	827	3.02
42	A"	853	788	1.75
43	A"	709	655	0.42
44	A"	508	469	0.14
45	A"	268	248	0.05

Unscaled Zero Point Vibrational Energy (zpe) 35446.6 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 32742.0 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 CID/6-31G*

A	B	C
0.13302	0.11553	0.10146

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.785	0.000
C2	0.221	0.246	1.119
C3	0.221	0.246	-1.119
C4	-1.120	0.785	0.664
C5	-1.120	0.785	-0.664
C6	0.221	-1.268	0.776
C7	0.221	-1.268	-0.776
H8	1.196	1.870	0.000
H9	2.122	0.349	0.000
H10	0.507	0.476	2.142
H11	0.507	0.476	-2.142
H12	-1.947	1.012	1.319
H13	-1.947	1.012	-1.319
H14	1.115	-1.749	1.169
H15	1.115	-1.749	-1.169
H16	-0.640	-1.780	1.198
H17	-0.640	-1.780	-1.198

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5348	1.5348	2.3388	2.3388	2.3725	2.3725	1.0871	1.0903	2.2497	2.2497	3.3485	3.3485	2.7911	2.7911	3.3349	3.3349
C2	1.5348		2.2381	1.5152	2.2957	1.5520	2.4250	2.2002	2.2080	1.0863	3.2811	2.3083	3.3515	2.1868	3.1644	2.2027	3.1958
C3	1.5348	2.2381		2.2957	1.5152	2.4250	1.5520	2.2002	2.2080	3.2811	1.0863	3.3515	2.3083	3.1644	2.1868	3.1958	2.2027
C4	2.3388	1.5152	2.2957		1.3289	2.4544	2.8435	2.6427	3.3377	2.2187	3.2580	1.0790	2.1610	3.4165	3.8443	2.6635	3.2058
C5	2.3388	2.2957	1.5152	1.3289		2.8435	2.4544	2.6427	3.3377	3.2580	2.2187	2.1610	1.0790	3.8443	3.4165	3.2058	2.6635
C6	2.3725	1.5520	2.4250	2.4544	2.8435		1.5512	3.3760	2.6132	2.2334	3.4106	3.1930	3.7799	1.0890	2.1935	1.0871	2.2130
C7	2.3725	2.4250	1.5520	2.8435	2.4544	1.5512		3.3760	2.6132	3.4106	2.2334	3.7799	3.1930	2.1935	1.0890	2.2130	1.0871
H8	1.0871	2.2002	2.2002	2.6427	2.6427	3.3760	3.3760		1.7802	2.6467	2.6467	3.5149	3.5149	3.8041	3.8041	4.2578	4.2578
H9	1.0903	2.2080	2.2080	3.3377	3.3377	2.6132	2.6132	1.7802		2.6854	2.6854	4.3283	4.3283	2.6044	2.6044	3.6872	3.6872
H10	2.2497	1.0863	3.2811	2.2187	3.2580	2.2334	3.4106	2.6467	2.6854		4.2831	2.6427	4.2759	2.5038	4.0349	2.7010	4.1898
H11	2.2497	3.2811	1.0863	3.2580	2.2187	3.4106	2.2334	2.6467	2.6854	4.2831		4.2759	2.6427	4.0349	2.5038	4.1898	2.7010
H12	3.3485	2.3083	3.3515	1.0790	2.1610	3.1930	3.7799	3.5149	4.3283	2.6427	4.2759		2.6381	4.1264	4.8159	3.0859	3.9801
H13	3.3485	3.3515	2.3083	2.1610	1.0790	3.7799	3.1930	3.5149	4.3283	4.2759	2.6427	2.6381		4.8159	4.1264	3.9801	3.0859
H14	2.7911	2.1868	3.1644	3.4165	3.8443	1.0890	2.1935	3.8041	2.6044	2.5038	4.0349	4.1264	4.8159		2.3374	1.7555	2.9462
H15	2.7911	3.1644	2.1868	3.8443	3.4165	2.1935	1.0890	3.8041	2.6044	4.0349	2.5038	4.8159	4.1264	2.3374		2.9462	1.7555
H16	3.3349	2.2027	3.1958	2.6635	3.2058	1.0871	2.2130	4.2578	3.6872	2.7010	4.1898	3.0859	3.9801	1.7555	2.9462		2.3952
H17	3.3349	3.1958	2.2027	3.2058	2.6635	2.2130	1.0871	4.2578	3.6872	4.1898	2.7010	3.9801	3.0859	2.9462	1.7555	2.3952

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.135	C1	C2	C6	100.456
C1	C2	H10	117.229	C1	C3	C5	100.135
C1	C3	C7	100.456	C1	C3	H11	117.229
C2	C1	C3	93.624	C2	C1	H8	112.990
C2	C1	H9	113.433	C2	C4	C5	107.458
C2	C4	H12	124.851	C2	C6	C7	102.785
C2	C6	H14	110.569	C2	C6	H16	111.952
C3	C1	H8	112.990	C3	C1	H9	113.433
C3	C5	C4	107.458	C3	C5	H13	124.851
C3	C7	C6	102.785	C3	C7	H15	110.569
C3	C7	H17	111.952	C4	C2	C6	106.291
C4	C2	H10	116.075	C4	C5	H13	127.349
C5	C3	C7	106.291	C5	C3	H11	116.075
C5	C4	H12	127.349	C6	C2	H10	114.519
C6	C7	H15	111.160	C6	C7	H17	112.843
C7	C3	H11	114.519	C7	C6	H14	111.160
C7	C6	H16	112.843	H8	C1	H9	109.678
H14	C6	H16	107.554	H15	C7	H17	107.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)