CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.432553
Energy at 298.15K	-272.444752
HF Energy	-272.432553
Nuclear repulsion energy	308.415962

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3116	14.88
2	A'	3142	3022	31.25
3	A'	3140	3019	47.40
4	A'	3136	3015	7.46
5	A'	3083	2964	53.39
6	A'	3067	2950	39.78
7	A'	1657	1593	3.93
8	A'	1497	1440	1.23
9	A'	1471	1415	5.94
10	A'	1319	1269	0.50
11	A'	1308	1258	1.94
12	A'	1184	1139	0.29
13	A'	1138	1094	5.51
14	A'	1104	1062	1.72
15	A'	1035	996	1.22
16	A'	986	948	0.59
17	A'	969	932	0.39
18	A'	929	894	0.86
19	A'	901	866	6.44
20	A'	818	787	0.67
21	A'	784	754	6.53
22	A'	726	699	45.08
23	A'	475	456	1.48
24	A'	378	363	3.04
25	A"	3214	3090	8.15
26	A"	3133	3013	69.86
27	A"	3123	3003	3.25
28	A"	3070	2952	27.61
29	A"	1471	1415	1.35
30	A"	1363	1311	9.58
31	A"	1296	1247	4.00
32	A"	1273	1224	0.46
33	A"	1259	1211	0.95
34	A"	1230	1183	0.44
35	A"	1193	1147	0.13
36	A"	1124	1081	0.40
37	A"	1040	1000	0.65
38	A"	962	925	0.00
39	A"	955	918	0.05
40	A"	929	893	5.08
41	A"	853	820	4.92
42	A"	808	777	1.64
43	A"	674	648	0.63
44	A"	484	466	0.16
45	A"	252	242	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33596.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 32306.7 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.13173	0.11511	0.10108

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.793	0.000
C2	0.223	0.250	1.123
C3	0.223	0.250	-1.123
C4	-1.123	0.779	0.671
C5	-1.123	0.779	-0.671
C6	0.223	-1.268	0.776
C7	0.223	-1.268	-0.776
H8	1.191	1.888	0.000
H9	2.132	0.353	0.000
H10	0.514	0.479	2.155
H11	0.514	0.479	-2.155
H12	-1.966	0.990	1.329
H13	-1.966	0.990	-1.329
H14	1.127	-1.750	1.174
H15	1.127	-1.750	-1.174
H16	-0.645	-1.785	1.203
H17	-0.645	-1.785	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5385	1.5385	2.3443	2.3443	2.3792	2.3792	1.0973	1.1001	2.2611	2.2611	3.3684	3.3684	2.8008	2.8008	3.3494	3.3494
C2	1.5385		2.2468	1.5152	2.3046	1.5580	2.4316	2.2094	2.2170	1.0958	3.2990	2.3193	3.3689	2.1957	3.1775	2.2140	3.2104
C3	1.5385	2.2468		2.3046	1.5152	2.4316	1.5580	2.2094	2.2170	3.2990	1.0958	3.3689	2.3193	3.1775	2.1957	3.2104	2.2140
C4	2.3443	1.5152	2.3046		1.3421	2.4527	2.8457	2.6522	3.3501	2.2293	3.2792	1.0895	2.1802	3.4223	3.8553	2.6620	3.2116
C5	2.3443	2.3046	1.5152	1.3421		2.8457	2.4527	2.6522	3.3501	3.2792	2.2293	2.1802	1.0895	3.8553	3.4223	3.2116	2.6620
C6	2.3792	1.5580	2.4316	2.4527	2.8457		1.5512	3.3914	2.6215	2.2453	3.4244	3.1929	3.7838	1.0988	2.2022	1.0968	2.2214
C7	2.3792	2.4316	1.5580	2.8457	2.4527	1.5512		3.3914	2.6215	3.4244	2.2453	3.7838	3.1929	2.2022	1.0988	2.2214	1.0968
H8	1.0973	2.2094	2.2094	2.6522	2.6522	3.3914	3.3914		1.8003	2.6619	2.6619	3.5410	3.5410	3.8234	3.8234	4.2788	4.2788
H9	1.1001	2.2170	2.2170	3.3501	3.3501	2.6215	2.6215	1.8003		2.6975	2.6975	4.3541	4.3541	2.6096	2.6096	3.7049	3.7049
H10	2.2611	1.0958	3.2990	2.2293	3.2792	2.2453	3.4244	2.6619	2.6975		4.3095	2.6627	4.3060	2.5118	4.0531	2.7159	4.2122
H11	2.2611	3.2990	1.0958	3.2792	2.2293	3.4244	2.2453	2.6619	2.6975	4.3095		4.3060	2.6627	4.0531	2.5118	4.2122	2.7159
H12	3.3684	2.3193	3.3689	1.0895	2.1802	3.1929	3.7838	3.5410	4.3541	2.6627	4.3060		2.6573	4.1344	4.8304	3.0751	3.9811
H13	3.3684	3.3689	2.3193	2.1802	1.0895	3.7838	3.1929	3.5410	4.3541	4.3060	2.6627	2.6573		4.8304	4.1344	3.9811	3.0751
H14	2.8008	2.1957	3.1775	3.4223	3.8553	1.0988	2.2022	3.8234	2.6096	2.5118	4.0531	4.1344	4.8304		2.3479	1.7726	2.9648
H15	2.8008	3.1775	2.1957	3.8553	3.4223	2.2022	1.0988	3.8234	2.6096	4.0531	2.5118	4.8304	4.1344	2.3479		2.9648	1.7726
H16	3.3494	2.2140	3.2104	2.6620	3.2116	1.0968	2.2214	4.2788	3.7049	2.7159	4.2122	3.0751	3.9811	1.7726	2.9648		2.4055
H17	3.3494	3.2104	2.2140	3.2116	2.6620	2.2214	1.0968	4.2788	3.7049	4.2122	2.7159	3.9811	3.0751	2.9648	1.7726	2.4055

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.292	C1	C2	C6	100.409
C1	C2	H10	117.275	C1	C3	C5	100.292
C1	C3	C7	100.409	C1	C3	H11	117.275
C2	C1	C3	93.808	C2	C1	H8	112.838
C2	C1	H9	113.288	C2	C4	C5	107.370
C2	C4	H12	125.051	C2	C6	C7	102.898
C2	C6	H14	110.271	C2	C6	H16	111.838
C3	C1	H8	112.838	C3	C1	H9	113.288
C3	C5	C4	107.370	C3	C5	H13	125.051
C3	C7	C6	102.898	C3	C7	H15	110.271
C3	C7	H17	111.838	C4	C2	C6	105.890
C4	C2	H10	116.335	C4	C5	H13	127.126
C5	C3	C7	105.890	C5	C3	H11	116.335
C5	C4	H12	127.126	C6	C2	H10	114.454
C6	C7	H15	111.254	C6	C7	H17	112.920
C7	C3	H11	114.454	C7	C6	H14	111.254
C7	C6	H16	112.920	H8	C1	H9	110.027
H14	C6	H16	107.666	H15	C7	H17	107.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.053
2	C	0.467
3	C	0.467
4	C	0.492
5	C	0.492
6	C	0.627
7	C	0.627
8	H	-0.445
9	H	-0.347
10	H	-0.532
11	H	-0.532
12	H	-0.504
13	H	-0.504
14	H	-0.335
15	H	-0.335
16	H	-0.346
17	H	-0.346

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

	x	y	z	Total
	0.215	-0.324	0.000	0.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.740	-0.262	0.000
y	-0.262	-45.560	0.000
z	0.000	0.000	-42.288

Traceless
	x	y	z
x	1.184	-0.262	0.000
y	-0.262	-3.046	0.000
z	0.000	0.000	1.862

Polar
3z²-r²	3.723
x²-y²	2.820
xy	-0.262
xz	0.000
yz	0.000

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

	x	y	z
x	11.125	-0.558	0.000
y	-0.558	11.227	0.000
z	0.000	0.000	11.923

<r²> (average value of r²) Å²

<r²>	164.628
(<r²>)^1/2	12.831

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: PBE1PBE/aug-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: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)