CCCBDB calculation results Page

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

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-271.705226
Energy at 298.15K	-271.717729
HF Energy	-270.907860
Nuclear repulsion energy	309.441124

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3094	20.25
2	A'	3232	3003	33.51
3	A'	3229	3000	65.90
4	A'	3225	2996	10.01
5	A'	3177	2952	59.52
6	A'	3163	2938	40.02
7	A'	1738	1615	1.07
8	A'	1609	1495	1.33
9	A'	1587	1474	4.65
10	A'	1417	1316	0.66
11	A'	1397	1298	1.66
12	A'	1283	1192	0.81
13	A'	1215	1129	5.31
14	A'	1172	1088	1.33
15	A'	1102	1024	1.48
16	A'	1030	957	1.01
17	A'	1015	943	0.25
18	A'	972	903	1.55
19	A'	939	873	6.72
20	A'	865	804	0.52
21	A'	823	765	8.57
22	A'	779	724	45.90
23	A'	504	468	1.30
24	A'	402	374	2.98
25	A"	3303	3069	10.60
26	A"	3222	2994	84.80
27	A"	3210	2983	3.91
28	A"	3163	2938	29.72
29	A"	1581	1469	1.11
30	A"	1448	1345	11.82
31	A"	1395	1296	4.79
32	A"	1364	1267	0.18
33	A"	1359	1262	0.54
34	A"	1317	1223	0.48
35	A"	1278	1187	0.05
36	A"	1205	1120	0.56
37	A"	1113	1034	0.90
38	A"	1018	946	0.16
39	A"	1011	939	1.33
40	A"	984	914	2.61
41	A"	890	826	4.10
42	A"	849	789	2.15
43	A"	705	655	0.42
44	A"	507	471	0.10
45	A"	269	250	0.05

Unscaled Zero Point Vibrational Energy (zpe) 35196.4 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 32701.0 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/6-311G*

A	B	C
0.13285	0.11548	0.10144

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

Geometric Data calculated at CID/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.787	0.000
C2	0.222	0.247	1.120
C3	0.222	0.247	-1.120
C4	-1.122	0.783	0.665
C5	-1.122	0.783	-0.665
C6	0.222	-1.268	0.776
C7	0.222	-1.268	-0.776
H8	1.196	1.870	0.000
H9	2.121	0.350	0.000
H10	0.507	0.478	2.141
H11	0.507	0.478	-2.141
H12	-1.951	1.007	1.317
H13	-1.951	1.007	-1.317
H14	1.116	-1.747	1.168
H15	1.116	-1.747	-1.168
H16	-0.637	-1.780	1.198
H17	-0.637	-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		1.5354	1.5354	2.3406	2.3406	2.3734	2.3734	1.0861	1.0893	2.2493	2.2493	3.3509	3.3509	2.7905	2.7905	3.3348	3.3348
C2	1.5354		2.2402	1.5169	2.2976	1.5527	2.4264	2.1998	2.2069	1.0852	3.2820	2.3105	3.3525	2.1858	3.1643	2.2029	3.1966
C3	1.5354	2.2402		2.2976	1.5169	2.4264	1.5527	2.1998	2.2069	3.2820	1.0852	3.3525	2.3105	3.1643	2.1858	3.1966	2.2029
C4	2.3406	1.5169	2.2976		1.3294	2.4542	2.8436	2.6445	3.3380	2.2198	3.2589	1.0785	2.1598	3.4154	3.8434	2.6626	3.2052
C5	2.3406	2.2976	1.5169	1.3294		2.8436	2.4542	2.6445	3.3380	3.2589	2.2198	2.1598	1.0785	3.8434	3.4154	3.2052	2.6626
C6	2.3734	1.5527	2.4264	2.4542	2.8436		1.5518	3.3758	2.6124	2.2341	3.4113	3.1920	3.7784	1.0880	2.1932	1.0860	2.2128
C7	2.3734	2.4264	1.5527	2.8436	2.4542	1.5518		3.3758	2.6124	3.4113	2.2341	3.7784	3.1920	2.1932	1.0880	2.2128	1.0860
H8	1.0861	2.1998	2.1998	2.6445	2.6445	3.3758	3.3758		1.7794	2.6455	2.6455	3.5183	3.5183	3.8026	3.8026	4.2569	4.2569
H9	1.0893	2.2069	2.2069	3.3380	3.3380	2.6124	2.6124	1.7794		2.6841	2.6841	4.3293	4.3293	2.6029	2.6029	3.6853	3.6853
H10	2.2493	1.0852	3.2820	2.2198	3.2589	2.2341	3.4113	2.6455	2.6841		4.2827	2.6461	4.2758	2.5036	4.0344	2.7017	4.1901
H11	2.2493	3.2820	1.0852	3.2589	2.2198	3.4113	2.2341	2.6455	2.6841	4.2827		4.2758	2.6461	4.0344	2.5036	4.1901	2.7017
H12	3.3509	2.3105	3.3525	1.0785	2.1598	3.1920	3.7784	3.5183	4.3293	2.6461	4.2758		2.6340	4.1251	4.8137	3.0837	3.9772
H13	3.3509	3.3525	2.3105	2.1598	1.0785	3.7784	3.1920	3.5183	4.3293	4.2758	2.6461	2.6340		4.8137	4.1251	3.9772	3.0837
H14	2.7905	2.1858	3.1643	3.4154	3.8434	1.0880	2.1932	3.8026	2.6029	2.5036	4.0344	4.1251	4.8137		2.3369	1.7541	2.9452
H15	2.7905	3.1643	2.1858	3.8434	3.4154	2.1932	1.0880	3.8026	2.6029	4.0344	2.5036	4.8137	4.1251	2.3369		2.9452	1.7541
H16	3.3348	2.2029	3.1966	2.6626	3.2052	1.0860	2.2128	4.2569	3.6853	2.7017	4.1901	3.0837	3.9772	1.7541	2.9452		2.3951
H17	3.3348	3.1966	2.2029	3.2052	2.6626	2.2128	1.0860	4.2569	3.6853	4.1901	2.7017	3.9772	3.0837	2.9452	1.7541	2.3951

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.141	C1	C2	C6	100.449
C1	C2	H10	117.222	C1	C3	C5	100.141
C1	C3	C7	100.449	C1	C3	H11	117.222
C2	C1	C3	93.695	C2	C1	H8	112.982
C2	C1	H9	113.358	C2	C4	C5	107.471
C2	C4	H12	124.955	C2	C6	C7	102.807
C2	C6	H14	110.496	C2	C6	H16	111.980
C3	C1	H8	112.982	C3	C1	H9	113.358
C3	C5	C4	107.471	C3	C5	H13	124.955
C3	C7	C6	102.807	C3	C7	H15	110.496
C3	C7	H17	111.980	C4	C2	C6	106.164
C4	C2	H10	116.105	C4	C5	H13	127.218
C5	C3	C7	106.164	C5	C3	H11	116.105
C5	C4	H12	127.218	C6	C2	H10	114.600
C6	C7	H15	111.149	C6	C7	H17	112.846
C7	C3	H11	114.600	C7	C6	H14	111.149
C7	C6	H16	112.846	H8	C1	H9	109.759
H14	C6	H16	107.581	H15	C7	H17	107.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: CID/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: CID/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)