CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-273.922711
Energy at 298.15K	-273.937712
Nuclear repulsion energy	325.111982

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3009	135.38
2	A₁	3123	3002	0.78
3	A₁	3066	2947	12.64
4	A₁	3058	2940	69.13
5	A₁	1546	1486	0.54
6	A₁	1516	1457	12.52
7	A₁	1354	1302	2.17
8	A₁	1288	1238	2.48
9	A₁	1167	1122	2.45
10	A₁	1023	983	0.10
11	A₁	939	903	4.35
12	A₁	888	854	4.39
13	A₁	827	795	0.05
14	A₁	764	735	1.79
15	A₁	406	391	0.17
16	A₂	3096	2976	0.00
17	A₂	3049	2930	0.00
18	A₂	1511	1452	0.00
19	A₂	1332	1280	0.00
20	A₂	1320	1269	0.00
21	A₂	1243	1195	0.00
22	A₂	1145	1101	0.00
23	A₂	982	944	0.00
24	A₂	968	930	0.00
25	A₂	556	534	0.00
26	A₂	173	166	0.00
27	B₁	3127	3006	88.15
28	B₁	3116	2995	1.57
29	B₁	3064	2945	122.97
30	B₁	1524	1465	10.73
31	B₁	1359	1306	0.58
32	B₁	1244	1196	7.68
33	B₁	1143	1099	0.39
34	B₁	1053	1013	0.26
35	B₁	972	934	1.87
36	B₁	902	867	3.37
37	B₁	809	778	1.34
38	B₁	453	435	0.02
39	B₂	3111	2990	102.80
40	B₂	3100	2980	27.35
41	B₂	3048	2930	68.02
42	B₂	1523	1464	4.65
43	B₂	1349	1296	6.19
44	B₂	1310	1259	0.35
45	B₂	1279	1229	1.06
46	B₂	1196	1149	0.31
47	B₂	1105	1062	0.44
48	B₂	986	948	0.84
49	B₂	827	795	5.89
50	B₂	771	741	0.07
51	B₂	347	334	0.14

Unscaled Zero Point Vibrational Energy (zpe) 39093.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 37576.7 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 B3LYP/LANL2DZ

A	B	C
0.12147	0.10540	0.09109

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.400
C2	0.000	1.141	0.343
C3	0.000	-1.141	0.343
C4	1.263	0.787	-0.497
C5	-1.263	0.787	-0.497
C6	-1.263	-0.787	-0.497
C7	1.263	-0.787	-0.497
H8	-0.893	0.000	2.037
H9	0.893	0.000	2.037
H10	0.000	2.163	0.735
H11	0.000	-2.163	0.735
H12	2.172	1.183	-0.024
H13	-2.172	-1.183	-0.024
H14	2.172	-1.183	-0.024
H15	-2.172	1.183	-0.024
H16	1.209	-1.207	-1.509
H17	-1.209	1.207	-1.509
H18	1.209	1.207	-1.509
H19	-1.209	-1.207	-1.509

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5547	1.5547	2.4110	2.4110	2.4110	2.4110	1.0974	1.0974	2.2632	2.2632	2.8537	2.8537	2.8537	2.8537	3.3733	3.3733	3.3733	3.3733
C2	1.5547		2.2816	1.5579	1.5579	2.4536	2.4536	2.2290	2.2290	1.0949	3.3273	2.2029	3.2020	3.2020	2.2029	3.2257	2.2130	2.2130	3.2257
C3	1.5547	2.2816		2.4536	2.4536	1.5579	1.5579	2.2290	2.2290	3.3273	1.0949	3.2020	2.2029	2.2029	3.2020	2.2130	3.2257	3.2257	2.2130
C4	2.4110	1.5579	2.4536		2.5266	2.9773	1.5749	3.4194	2.6794	2.2375	3.4381	1.0977	3.9882	2.2209	3.4898	2.2374	2.7039	1.0972	3.3337
C5	2.4110	1.5579	2.4536	2.5266		1.5749	2.9773	2.6794	3.4194	2.2375	3.4381	3.4898	2.2209	3.9882	1.0977	3.3337	1.0972	2.7039	2.2374
C6	2.4110	2.4536	1.5579	2.9773	1.5749		2.5266	2.6794	3.4194	3.4381	2.2375	3.9882	1.0977	3.4898	2.2209	2.7039	2.2374	3.3337	1.0972
C7	2.4110	2.4536	1.5579	1.5749	2.9773	2.5266		3.4194	2.6794	3.4381	2.2375	2.2209	3.4898	1.0977	3.9882	1.0972	3.3337	2.2374	2.7039
H8	1.0974	2.2290	2.2290	3.4194	2.6794	2.6794	3.4194		1.7863	2.6785	2.6785	3.8785	2.6991	3.8785	2.6991	4.2956	3.7595	4.2956	3.7595
H9	1.0974	2.2290	2.2290	2.6794	3.4194	3.4194	2.6794	1.7863		2.6785	2.6785	2.6991	3.8785	2.6991	3.8785	3.7595	4.2956	3.7595	4.2956
H10	2.2632	1.0949	3.3273	2.2375	2.2375	3.4381	3.4381	2.6785	2.6785		4.3268	2.5005	4.0611	4.0611	2.5005	4.2257	2.7223	2.7223	4.2257
H11	2.2632	3.3273	1.0949	3.4381	3.4381	2.2375	2.2375	2.6785	2.6785	4.3268		4.0611	2.5005	2.5005	4.0611	2.7223	4.2257	4.2257	2.7223
H12	2.8537	2.2029	3.2020	1.0977	3.4898	3.9882	2.2209	3.8785	2.6991	2.5005	4.0611		4.9462	2.3668	4.3431	2.9743	3.6920	1.7699	4.3983
H13	2.8537	3.2020	2.2029	3.9882	2.2209	1.0977	3.4898	2.6991	3.8785	4.0611	2.5005	4.9462		4.3431	2.3668	3.6920	2.9743	4.3983	1.7699
H14	2.8537	3.2020	2.2029	2.2209	3.9882	3.4898	1.0977	3.8785	2.6991	4.0611	2.5005	2.3668	4.3431		4.9462	1.7699	4.3983	2.9743	3.6920
H15	2.8537	2.2029	3.2020	3.4898	1.0977	2.2209	3.9882	2.6991	3.8785	2.5005	4.0611	4.3431	2.3668	4.9462		4.3983	1.7699	3.6920	2.9743
H16	3.3733	3.2257	2.2130	2.2374	3.3337	2.7039	1.0972	4.2956	3.7595	4.2257	2.7223	2.9743	3.6920	1.7699	4.3983		3.4164	2.4142	2.4173
H17	3.3733	2.2130	3.2257	2.7039	1.0972	2.2374	3.3337	3.7595	4.2956	2.7223	4.2257	3.6920	2.9743	4.3983	1.7699	3.4164		2.4173	2.4142
H18	3.3733	2.2130	3.2257	1.0972	2.7039	3.3337	2.2374	4.2956	3.7595	2.7223	4.2257	1.7699	4.3983	2.9743	3.6920	2.4142	2.4173		3.4164
H19	3.3733	3.2257	2.2130	3.3337	2.2374	1.0972	2.7039	3.7595	4.2956	4.2257	2.7223	4.3983	1.7699	3.6920	2.9743	2.4173	2.4142	3.4164

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.538	C1	C2	C5	101.538
C1	C2	H10	116.259	C1	C3	C6	101.538
C1	C3	C7	101.538	C1	C3	H11	116.259
C2	C1	C3	94.410	C2	C1	H8	113.252
C2	C1	H9	113.252	C2	C4	C7	103.109
C2	C4	H12	110.913	C2	C4	H18	111.746
C2	C5	C6	103.109	C2	C5	H15	110.913
C2	C5	H17	111.746	C3	C1	H8	113.252
C3	C1	H9	113.252	C3	C6	C5	103.109
C3	C6	H13	110.913	C3	C6	H19	111.746
C3	C7	C4	103.109	C3	C7	H14	110.913
C3	C7	H16	111.746	C4	C2	C5	108.375
C4	C2	H10	113.868	C4	C7	H14	111.141
C4	C7	H16	112.486	C5	C2	H10	113.868
C5	C6	H13	111.141	C5	C6	H19	112.486
C6	C3	C7	108.375	C6	C3	H11	113.868
C6	C5	H15	111.141	C6	C5	H17	112.486
C7	C3	H11	113.868	C7	C4	H12	111.141
C7	C4	H18	112.486	H8	C1	H9	108.946
H12	C4	H18	107.488	H13	C6	H19	107.488
H14	C7	H16	107.488	H15	C5	H17	107.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.441
2	C	-0.106
3	C	-0.106
4	C	-0.430
5	C	-0.430
6	C	-0.430
7	C	-0.430
8	H	0.197
9	H	0.197
10	H	0.213
11	H	0.213
12	H	0.206
13	H	0.206
14	H	0.206
15	H	0.206
16	H	0.183
17	H	0.183
18	H	0.183
19	H	0.183

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	0.042	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.360	0.000	0.000
y	0.000	-44.728	0.000
z	0.000	0.000	-44.230

Traceless
	x	y	z
x	0.119	0.000	0.000
y	0.000	-0.433	0.000
z	0.000	0.000	0.314

Polar
3z²-r²	0.628
x²-y²	0.368
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	10.102	0.000	0.000
y	0.000	9.831	0.000
z	0.000	0.000	9.458

<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: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)