CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.385103
Energy at 298.15K	-272.397060
HF Energy	-272.385103
Nuclear repulsion energy	306.266084

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3129	18.14
2	A'	3054	3036	34.70
3	A'	3052	3033	45.24
4	A'	3048	3029	8.74
5	A'	2997	2978	53.98
6	A'	2981	2963	42.17
7	A'	1584	1574	4.14
8	A'	1447	1438	0.80
9	A'	1423	1415	5.54
10	A'	1267	1260	0.43
11	A'	1254	1246	1.63
12	A'	1133	1126	0.14
13	A'	1098	1091	5.55
14	A'	1066	1059	1.60
15	A'	997	991	1.18
16	A'	953	947	0.40
17	A'	930	924	0.60
18	A'	894	888	0.74
19	A'	865	860	6.82
20	A'	792	787	0.56
21	A'	754	749	4.02
22	A'	693	689	44.76
23	A'	461	458	1.40
24	A'	364	362	3.06
25	A"	3122	3103	10.14
26	A"	3045	3027	71.42
27	A"	3036	3018	3.78
28	A"	2984	2966	27.92
29	A"	1426	1417	1.12
30	A"	1310	1302	8.58
31	A"	1243	1236	2.31
32	A"	1226	1218	0.77
33	A"	1210	1203	1.10
34	A"	1183	1175	0.51
35	A"	1137	1130	0.15
36	A"	1084	1077	0.28
37	A"	1004	998	0.50
38	A"	928	922	0.00
39	A"	915	909	0.10
40	A"	881	875	5.06
41	A"	821	816	4.44
42	A"	777	773	1.53
43	A"	651	647	0.61
44	A"	468	465	0.19
45	A"	248	246	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32474.8 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 32276.7 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.12982	0.11358	0.09971

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	0.799	0.000
C2	0.224	0.253	1.131
C3	0.224	0.253	-1.131
C4	-1.129	0.785	0.677
C5	-1.129	0.785	-0.677
C6	0.224	-1.278	0.781
C7	0.224	-1.278	-0.781
H8	1.199	1.902	0.000
H9	2.147	0.356	0.000
H10	0.517	0.483	2.170
H11	0.517	0.483	-2.170
H12	-1.979	0.991	1.340
H13	-1.979	0.991	-1.340
H14	1.134	-1.762	1.183
H15	1.134	-1.762	-1.183
H16	-0.651	-1.796	1.211
H17	-0.651	-1.796	-1.211

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5496	1.5496	2.3599	2.3599	2.3970	2.3970	1.1050	1.1077	2.2774	2.2774	3.3919	3.3919	2.8208	2.8208	3.3733	3.3733
C2	1.5496		2.2630	1.5231	2.3203	1.5708	2.4497	2.2244	2.2337	1.1034	3.3225	2.3320	3.3918	2.2119	3.2011	2.2302	3.2334
C3	1.5496	2.2630		2.3203	1.5231	2.4497	1.5708	2.2244	2.2337	3.3225	1.1034	3.3918	2.3320	3.2011	2.2119	3.2334	2.2302
C4	2.3599	1.5231	2.3203		1.3539	2.4689	2.8652	2.6696	3.3727	2.2431	3.3027	1.0972	2.1984	3.4443	3.8816	2.6787	3.2334
C5	2.3599	2.3203	1.5231	1.3539		2.8652	2.4689	2.6696	3.3727	3.3027	2.2431	2.1984	1.0972	3.8816	3.4443	3.2334	2.6787
C6	2.3970	1.5708	2.4497	2.4689	2.8652		1.5616	3.4161	2.6418	2.2618	3.4486	3.2110	3.8074	1.1065	2.2179	1.1044	2.2365
C7	2.3970	2.4497	1.5708	2.8652	2.4689	1.5616		3.4161	2.6418	3.4486	2.2618	3.8074	3.2110	2.2179	1.1065	2.2365	1.1044
H8	1.1050	2.2244	2.2244	2.6696	2.6696	3.4161	3.4161		1.8128	2.6810	2.6810	3.5669	3.5669	3.8505	3.8505	4.3088	4.3088
H9	1.1077	2.2337	2.2337	3.3727	3.3727	2.6418	2.6418	1.8128		2.7169	2.7169	4.3839	4.3839	2.6294	2.6294	3.7325	3.7325
H10	2.2774	1.1034	3.3225	2.2431	3.3027	2.2618	3.4486	2.6810	2.7169		4.3403	2.6788	4.3371	2.5284	4.0820	2.7348	4.2417
H11	2.2774	3.3225	1.1034	3.3027	2.2431	3.4486	2.2618	2.6810	2.7169	4.3403		4.3371	2.6788	4.0820	2.5284	4.2417	2.7348
H12	3.3919	2.3320	3.3918	1.0972	2.1984	3.2110	3.8074	3.5669	4.3839	2.6788	4.3371		2.6806	4.1582	4.8614	3.0899	4.0051
H13	3.3919	3.3918	2.3320	2.1984	1.0972	3.8074	3.2110	3.5669	4.3839	4.3371	2.6788	2.6806		4.8614	4.1582	4.0051	3.0899
H14	2.8208	2.2119	3.2011	3.4443	3.8816	1.1065	2.2179	3.8505	2.6294	2.5284	4.0820	4.1582	4.8614		2.3661	1.7856	2.9865
H15	2.8208	3.2011	2.2119	3.8816	3.4443	2.2179	1.1065	3.8505	2.6294	4.0820	2.5284	4.8614	4.1582	2.3661		2.9865	1.7856
H16	3.3733	2.2302	3.2334	2.6787	3.2334	1.1044	2.2365	4.3088	3.7325	2.7348	4.2417	3.0899	4.0051	1.7856	2.9865		2.4222
H17	3.3733	3.2334	2.2302	3.2334	2.6787	2.2365	1.1044	4.3088	3.7325	4.2417	2.7348	4.0051	3.0899	2.9865	1.7856	2.4222

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.348	C1	C2	C6	100.373
C1	C2	H10	117.290	C1	C3	C5	100.348
C1	C3	C7	100.373	C1	C3	H11	117.290
C2	C1	C3	93.801	C2	C1	H8	112.775
C2	C1	H9	113.354	C2	C4	C5	107.363
C2	C4	H12	124.948	C2	C6	C7	102.901
C2	C6	H14	110.203	C2	C6	H16	111.761
C3	C1	H8	112.775	C3	C1	H9	113.354
C3	C5	C4	107.363	C3	C5	H13	124.948
C3	C7	C6	102.901	C3	C7	H15	110.203
C3	C7	H17	111.761	C4	C2	C6	105.865
C4	C2	H10	116.401	C4	C5	H13	127.197
C5	C3	C7	105.865	C5	C3	H11	116.401
C5	C4	H12	127.197	C6	C2	H10	114.376
C6	C7	H15	111.318	C6	C7	H17	112.931
C7	C3	H11	114.376	C7	C6	H14	111.318
C7	C6	H16	112.931	H8	C1	H9	110.026
H14	C6	H16	107.727	H15	C7	H17	107.727

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.169
2	C	0.770
3	C	0.770
4	C	0.535
5	C	0.535
6	C	0.784
7	C	0.784
8	H	-0.555
9	H	-0.452
10	H	-0.675
11	H	-0.675
12	H	-0.606
13	H	-0.606
14	H	-0.442
15	H	-0.442
16	H	-0.447
17	H	-0.447

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

	x	y	z	Total
	0.235	-0.335	0.000	0.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.266	-0.220	0.000
y	-0.220	-46.015	0.000
z	0.000	0.000	-42.840

Traceless
	x	y	z
x	1.161	-0.220	0.000
y	-0.220	-2.962	0.000
z	0.000	0.000	1.801

Polar
3z²-r²	3.602
x²-y²	2.749
xy	-0.220
xz	0.000
yz	0.000

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

	x	y	z
x	11.746	-0.625	0.000
y	-0.625	11.872	0.000
z	0.000	0.000	12.480

<r²> (average value of r²) Å²

<r²>	166.861
(<r²>)^1/2	12.917

All results from a given calculation for C₇H₁₀ (Norbornene)

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

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)