CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.702774
Energy at 298.15K	-272.714985
HF Energy	-272.702774
Nuclear repulsion energy	308.385814

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3109	16.05
2	A'	3145	3014	31.92
3	A'	3143	3012	50.54
4	A'	3139	3008	8.09
5	A'	3087	2958	55.96
6	A'	3072	2943	41.49
7	A'	1657	1588	4.04
8	A'	1505	1442	1.08
9	A'	1479	1417	5.58
10	A'	1324	1268	0.51
11	A'	1310	1256	1.72
12	A'	1188	1138	0.30
13	A'	1141	1094	5.41
14	A'	1108	1062	1.64
15	A'	1037	993	1.28
16	A'	986	945	0.65
17	A'	968	928	0.40
18	A'	928	889	0.85
19	A'	900	862	6.65
20	A'	821	786	0.60
21	A'	784	751	6.15
22	A'	728	698	45.26
23	A'	476	456	1.48
24	A'	379	364	3.00
25	A"	3218	3083	8.98
26	A"	3137	3006	73.43
27	A"	3126	2996	3.34
28	A"	3074	2946	28.71
29	A"	1479	1418	1.26
30	A"	1366	1309	9.48
31	A"	1299	1245	3.62
32	A"	1278	1225	0.41
33	A"	1264	1211	1.03
34	A"	1234	1182	0.43
35	A"	1194	1144	0.13
36	A"	1127	1080	0.40
37	A"	1043	1000	0.68
38	A"	963	923	0.00
39	A"	956	916	0.15
40	A"	930	891	4.91
41	A"	852	817	4.65
42	A"	808	774	1.71
43	A"	675	647	0.62
44	A"	485	465	0.16
45	A"	253	243	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33653.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 32249.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.13174	0.11503	0.10101

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	0.792	0.000
C2	0.223	0.250	1.124
C3	0.223	0.250	-1.124
C4	-1.123	0.781	0.671
C5	-1.123	0.781	-0.671
C6	0.223	-1.269	0.776
C7	0.223	-1.269	-0.776
H8	1.192	1.886	0.000
H9	2.131	0.353	0.000
H10	0.513	0.479	2.154
H11	0.513	0.479	-2.154
H12	-1.964	0.993	1.328
H13	-1.964	0.993	-1.328
H14	1.125	-1.751	1.174
H15	1.125	-1.751	-1.174
H16	-0.645	-1.785	1.202
H17	-0.645	-1.785	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5392	1.5392	2.3448	2.3448	2.3803	2.3803	1.0961	1.0988	2.2608	2.2608	3.3672	3.3672	2.8013	2.8013	3.3494	3.3494
C2	1.5392		2.2474	1.5157	2.3048	1.5588	2.4326	2.2093	2.2170	1.0945	3.2984	2.3186	3.3680	2.1957	3.1777	2.2139	3.2102
C3	1.5392	2.2474		2.3048	1.5157	2.4326	1.5588	2.2093	2.2170	3.2984	1.0945	3.3680	2.3186	3.1777	2.1957	3.2102	2.2139
C4	2.3448	1.5157	2.3048		1.3414	2.4545	2.8472	2.6520	3.3497	2.2285	3.2779	1.0882	2.1785	3.4229	3.8556	2.6638	3.2127
C5	2.3448	2.3048	1.5157	1.3414		2.8472	2.4545	2.6520	3.3497	3.2779	2.2285	2.1785	1.0882	3.8556	3.4229	3.2127	2.6638
C6	2.3803	1.5588	2.4326	2.4545	2.8472		1.5519	3.3915	2.6225	2.2450	3.4242	3.1947	3.7851	1.0976	2.2019	1.0956	2.2208
C7	2.3803	2.4326	1.5588	2.8472	2.4545	1.5519		3.3915	2.6225	3.4242	2.2450	3.7851	3.1947	2.2019	1.0976	2.2208	1.0956
H8	1.0961	2.2093	2.2093	2.6520	2.6520	3.3915	3.3915		1.7977	2.6612	2.6612	3.5388	3.5388	3.8228	3.8228	4.2781	4.2781
H9	1.0988	2.2170	2.2170	3.3497	3.3497	2.6225	2.6225	1.7977		2.6970	2.6970	4.3522	4.3522	2.6111	2.6111	3.7046	3.7046
H10	2.2608	1.0945	3.2984	2.2285	3.2779	2.2450	3.4242	2.6612	2.6970		4.3078	2.6612	4.3035	2.5116	4.0524	2.7152	4.2108
H11	2.2608	3.2984	1.0945	3.2779	2.2285	3.4242	2.2450	2.6612	2.6970	4.3078		4.3035	2.6612	4.0524	2.5116	4.2108	2.7152
H12	3.3672	2.3186	3.3680	1.0882	2.1785	3.1947	3.7851	3.5388	4.3522	2.6612	4.3035		2.6551	4.1350	4.8303	3.0785	3.9827
H13	3.3672	3.3680	2.3186	2.1785	1.0882	3.7851	3.1947	3.5388	4.3522	4.3035	2.6612	2.6551		4.8303	4.1350	3.9827	3.0785
H14	2.8013	2.1957	3.1777	3.4229	3.8556	1.0976	2.2019	3.8228	2.6111	2.5116	4.0524	4.1350	4.8303		2.3478	1.7705	2.9632
H15	2.8013	3.1777	2.1957	3.8556	3.4229	2.2019	1.0976	3.8228	2.6111	4.0524	2.5116	4.8303	4.1350	2.3478		2.9632	1.7705
H16	3.3494	2.2139	3.2102	2.6638	3.2127	1.0956	2.2208	4.2781	3.7046	2.7152	4.2108	3.0785	3.9827	1.7705	2.9632		2.4047
H17	3.3494	3.2102	2.2139	3.2127	2.6638	2.2208	1.0956	4.2781	3.7046	4.2108	2.7152	3.9827	3.0785	2.9632	1.7705	2.4047

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.263	C1	C2	C6	100.410
C1	C2	H10	117.278	C1	C3	C5	100.263
C1	C3	C7	100.410	C1	C3	H11	117.278
C2	C1	C3	93.785	C2	C1	H8	112.852
C2	C1	H9	113.316	C2	C4	C5	107.390
C2	C4	H12	125.043	C2	C6	C7	102.891
C2	C6	H14	110.288	C2	C6	H16	111.851
C3	C1	H8	112.852	C3	C1	H9	113.316
C3	C5	C4	107.390	C3	C5	H13	125.043
C3	C7	C6	102.891	C3	C7	H15	110.288
C3	C7	H17	111.851	C4	C2	C6	105.937
C4	C2	H10	116.318	C4	C5	H13	127.130
C5	C3	C7	105.937	C5	C3	H11	116.318
C5	C4	H12	127.130	C6	C2	H10	114.452
C6	C7	H15	111.258	C6	C7	H17	112.903
C7	C3	H11	114.452	C7	C6	H14	111.258
C7	C6	H16	112.903	H8	C1	H9	109.976
H14	C6	H16	107.657	H15	C7	H17	107.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.996
2	C	0.502
3	C	0.502
4	C	0.465
5	C	0.465
6	C	0.595
7	C	0.595
8	H	-0.435
9	H	-0.335
10	H	-0.518
11	H	-0.518
12	H	-0.493
13	H	-0.493
14	H	-0.327
15	H	-0.327
16	H	-0.338
17	H	-0.338

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

	x	y	z	Total
	0.215	-0.323	0.000	0.388
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.633	-0.261	0.000
y	-0.261	-45.429	0.000
z	0.000	0.000	-42.177

Traceless
	x	y	z
x	1.170	-0.261	0.000
y	-0.261	-3.025	0.000
z	0.000	0.000	1.854

Polar
3z²-r²	3.709
x²-y²	2.797
xy	-0.261
xz	0.000
yz	0.000

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

	x	y	z
x	11.068	-0.556	0.000
y	-0.556	11.184	0.000
z	0.000	0.000	11.873

<r²> (average value of r²) Å²

<r²>	164.601
(<r²>)^1/2	12.830

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)