CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-273.891983
Energy at 298.15K	-273.906977
Nuclear repulsion energy	327.658492

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	3005	82.80
2	A₁	3106	2998	0.34
3	A₁	3060	2953	15.90
4	A₁	3052	2945	42.21
5	A₁	1497	1444	0.25
6	A₁	1460	1409	6.11
7	A₁	1339	1293	0.98
8	A₁	1283	1239	0.63
9	A₁	1156	1116	1.01
10	A₁	1018	983	0.04
11	A₁	946	913	1.12
12	A₁	893	862	1.36
13	A₁	822	793	0.00
14	A₁	765	738	0.99
15	A₁	402	388	0.01
16	A₂	3089	2981	0.00
17	A₂	3048	2942	0.00
18	A₂	1450	1399	0.00
19	A₂	1328	1281	0.00
20	A₂	1288	1243	0.00
21	A₂	1225	1183	0.00
22	A₂	1132	1092	0.00
23	A₂	978	943	0.00
24	A₂	949	916	0.00
25	A₂	547	528	0.00
26	A₂	169	163	0.00
27	B₁	3110	3001	59.36
28	B₁	3106	2997	0.34
29	B₁	3060	2953	83.00
30	B₁	1473	1421	5.57
31	B₁	1335	1288	0.17
32	B₁	1240	1197	1.66
33	B₁	1123	1083	0.26
34	B₁	1040	1004	0.11
35	B₁	966	932	0.81
36	B₁	918	886	1.04
37	B₁	792	765	0.46
38	B₁	449	434	0.00
39	B₂	3101	2993	81.87
40	B₂	3091	2983	12.88
41	B₂	3047	2941	52.13
42	B₂	1464	1413	1.77
43	B₂	1336	1289	0.37
44	B₂	1277	1232	0.03
45	B₂	1263	1219	1.07
46	B₂	1185	1143	0.15
47	B₂	1084	1046	0.08
48	B₂	968	934	0.24
49	B₂	840	810	1.70
50	B₂	772	745	0.00
51	B₂	338	326	0.19

Unscaled Zero Point Vibrational Energy (zpe) 38747.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 37391.0 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 B3PW91/cc-pVDZ

A	B	C
0.12366	0.10732	0.09276

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.384
C2	0.000	1.129	0.339
C3	0.000	-1.129	0.339
C4	1.250	0.779	-0.492
C5	-1.250	0.779	-0.492
C6	-1.250	-0.779	-0.492
C7	1.250	-0.779	-0.492
H8	-0.896	0.000	2.026
H9	0.896	0.000	2.026
H10	0.000	2.156	0.731
H11	0.000	-2.156	0.731
H12	2.160	1.177	-0.015
H13	-2.160	-1.177	-0.015
H14	2.160	-1.177	-0.015
H15	-2.160	1.177	-0.015
H16	1.203	-1.207	-1.505
H17	-1.203	1.207	-1.505
H18	1.203	1.207	-1.505
H19	-1.203	-1.207	-1.505

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5380	1.5380	2.3846	2.3846	2.3846	2.3846	1.1021	1.1021	2.2525	2.2525	2.8299	2.8299	2.8299	2.8299	3.3543	3.3543	3.3543	3.3543
C2	1.5380		2.2570	1.5410	1.5410	2.4268	2.4268	2.2184	2.2184	1.0997	3.3077	2.1894	3.1789	3.1789	2.1894	3.2100	2.2033	2.2033	3.2100
C3	1.5380	2.2570		2.4268	2.4268	1.5410	1.5410	2.2184	2.2184	3.3077	1.0997	3.1789	2.1894	2.1894	3.1789	2.2033	3.2100	3.2100	2.2033
C4	2.3846	1.5410	2.4268		2.4997	2.9451	1.5572	3.3983	2.6590	2.2259	3.4160	1.1017	3.9595	2.2088	3.4659	2.2300	2.6884	1.1014	3.3146
C5	2.3846	1.5410	2.4268	2.4997		1.5572	2.9451	2.6590	3.3983	2.2259	3.4160	3.4659	2.2088	3.9595	1.1017	3.3146	1.1014	2.6884	2.2300
C6	2.3846	2.4268	1.5410	2.9451	1.5572		2.4997	2.6590	3.3983	3.4160	2.2259	3.9595	1.1017	3.4659	2.2088	2.6884	2.2300	3.3146	1.1014
C7	2.3846	2.4268	1.5410	1.5572	2.9451	2.4997		3.3983	2.6590	3.4160	2.2259	2.2088	3.4659	1.1017	3.9595	1.1014	3.3146	2.2300	2.6884
H8	1.1021	2.2184	2.2184	3.3983	2.6590	2.6590	3.3983		1.7915	2.6696	2.6696	3.8586	2.6739	3.8586	2.6739	4.2814	3.7444	4.2814	3.7444
H9	1.1021	2.2184	2.2184	2.6590	3.3983	3.3983	2.6590	1.7915		2.6696	2.6696	2.6739	3.8586	2.6739	3.8586	3.7444	4.2814	3.7444	4.2814
H10	2.2525	1.0997	3.3077	2.2259	2.2259	3.4160	3.4160	2.6696	2.6696		4.3118	2.4863	4.0409	4.0409	2.4863	4.2141	2.7108	2.7108	4.2141
H11	2.2525	3.3077	1.0997	3.4160	3.4160	2.2259	2.2259	2.6696	2.6696	4.3118		4.0409	2.4863	2.4863	4.0409	2.7108	4.2141	4.2141	2.7108
H12	2.8299	2.1894	3.1789	1.1017	3.4659	3.9595	2.2088	3.8586	2.6739	2.4863	4.0409		4.9195	2.3534	4.3200	2.9696	3.6783	1.7711	4.3832
H13	2.8299	3.1789	2.1894	3.9595	2.2088	1.1017	3.4659	2.6739	3.8586	4.0409	2.4863	4.9195		4.3200	2.3534	3.6783	2.9696	4.3832	1.7711
H14	2.8299	3.1789	2.1894	2.2088	3.9595	3.4659	1.1017	3.8586	2.6739	4.0409	2.4863	2.3534	4.3200		4.9195	1.7711	4.3832	2.9696	3.6783
H15	2.8299	2.1894	3.1789	3.4659	1.1017	2.2088	3.9595	2.6739	3.8586	2.4863	4.0409	4.3200	2.3534	4.9195		4.3832	1.7711	3.6783	2.9696
H16	3.3543	3.2100	2.2033	2.2300	3.3146	2.6884	1.1014	4.2814	3.7444	4.2141	2.7108	2.9696	3.6783	1.7711	4.3832		3.4084	2.4143	2.4059
H17	3.3543	2.2033	3.2100	2.6884	1.1014	2.2300	3.3146	3.7444	4.2814	2.7108	4.2141	3.6783	2.9696	4.3832	1.7711	3.4084		2.4059	2.4143
H18	3.3543	2.2033	3.2100	1.1014	2.6884	3.3146	2.2300	4.2814	3.7444	2.7108	4.2141	1.7711	4.3832	2.9696	3.6783	2.4143	2.4059		3.4084
H19	3.3543	3.2100	2.2033	3.3146	2.2300	1.1014	2.6884	3.7444	4.2814	4.2141	2.7108	4.3832	1.7711	3.6783	2.9696	2.4059	2.4143	3.4084

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.515	C1	C2	C5	101.515
C1	C2	H10	116.314	C1	C3	C6	101.515
C1	C3	C7	101.515	C1	C3	H11	116.314
C2	C1	C3	94.409	C2	C1	H8	113.315
C2	C1	H9	113.315	C2	C4	C7	103.124
C2	C4	H12	110.786	C2	C4	H18	111.911
C2	C5	C6	103.124	C2	C5	H15	110.786
C2	C5	H17	111.911	C3	C1	H8	113.315
C3	C1	H9	113.315	C3	C6	C5	103.124
C3	C6	H13	110.786	C3	C6	H19	111.911
C3	C7	C4	103.124	C3	C7	H14	110.786
C3	C7	H16	111.911	C4	C2	C5	108.401
C4	C2	H10	113.851	C4	C7	H14	111.183
C4	C7	H16	112.898	C5	C2	H10	113.851
C5	C6	H13	111.183	C5	C6	H19	112.898
C6	C3	C7	108.401	C6	C3	H11	113.851
C6	C5	H15	111.183	C6	C5	H17	112.898
C7	C3	H11	113.851	C7	C4	H12	111.183
C7	C4	H18	112.898	H8	C1	H9	108.737
H12	C4	H18	107.007	H13	C6	H19	107.007
H14	C7	H16	107.007	H15	C5	H17	107.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.041
2	C	-0.138
3	C	-0.138
4	C	0.006
5	C	0.006
6	C	0.006
7	C	0.006
8	H	0.022
9	H	0.022
10	H	-0.016
11	H	-0.016
12	H	0.027
13	H	0.027
14	H	0.027
15	H	0.027
16	H	0.024
17	H	0.024
18	H	0.024
19	H	0.024

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

	x	y	z	Total
	0.000	0.000	0.067	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.799	0.000	0.000
y	0.000	-45.153	0.000
z	0.000	0.000	-44.656

Traceless
	x	y	z
x	0.105	0.000	0.000
y	0.000	-0.425	0.000
z	0.000	0.000	0.320

Polar
3z²-r²	0.640
x²-y²	0.354
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	10.978	0.000	0.000
y	0.000	10.516	0.000
z	0.000	0.000	10.266

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: B3PW91/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 C7H12 (Norbornane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)