CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-272.155845
Energy at 298.15K	-272.171254
HF Energy	-272.155845
Nuclear repulsion energy	329.286199

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	2925	111.97
2	A₁	3223	2921	34.57
3	A₁	3183	2885	19.29
4	A₁	3170	2873	55.04
5	A₁	1654	1499	0.17
6	A₁	1622	1470	4.15
7	A₁	1473	1335	1.26
8	A₁	1409	1277	0.60
9	A₁	1265	1147	0.97
10	A₁	1072	971	0.02
11	A₁	990	897	1.04
12	A₁	940	852	0.80
13	A₁	879	797	0.15
14	A₁	813	737	0.75
15	A₁	429	389	0.00
16	A₂	3192	2893	0.00
17	A₂	3167	2871	0.00
18	A₂	1608	1457	0.00
19	A₂	1455	1319	0.00
20	A₂	1427	1293	0.00
21	A₂	1347	1221	0.00
22	A₂	1234	1118	0.00
23	A₂	1040	943	0.00
24	A₂	1027	931	0.00
25	A₂	587	532	0.00
26	A₂	170	154	0.00
27	B₁	3218	2917	89.11
28	B₁	3208	2908	11.82
29	B₁	3183	2885	114.93
30	B₁	1630	1478	3.87
31	B₁	1471	1334	0.10
32	B₁	1366	1238	1.82
33	B₁	1213	1099	0.11
34	B₁	1119	1014	0.24
35	B₁	1038	941	0.37
36	B₁	953	864	0.65
37	B₁	862	781	0.25
38	B₁	482	437	0.00
39	B₂	3215	2914	141.62
40	B₂	3198	2899	17.88
41	B₂	3168	2871	54.74
42	B₂	1621	1470	1.23
43	B₂	1473	1335	1.45
44	B₂	1408	1276	0.28
45	B₂	1389	1259	0.62
46	B₂	1307	1185	0.23
47	B₂	1191	1080	0.12
48	B₂	1031	934	0.37
49	B₂	873	791	1.56
50	B₂	823	746	0.07
51	B₂	360	326	0.05

Unscaled Zero Point Vibrational Energy (zpe) 41199.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 37343.2 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 HF/Def2TZVPP

A	B	C
0.12486	0.10803	0.09328

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.379
C2	0.000	1.124	0.335
C3	0.000	-1.124	0.335
C4	1.251	0.777	-0.489
C5	-1.251	0.777	-0.489
C6	-1.251	-0.777	-0.489
C7	1.251	-0.777	-0.489
H8	-0.880	0.000	2.010
H9	0.880	0.000	2.010
H10	0.000	2.134	0.720
H11	0.000	-2.134	0.720
H12	2.145	1.164	-0.016
H13	-2.145	-1.164	-0.016
H14	2.145	-1.164	-0.016
H15	-2.145	1.164	-0.016
H16	1.212	-1.196	-1.487
H17	-1.212	1.196	-1.487
H18	1.212	1.196	-1.487
H19	-1.212	-1.196	-1.487

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5339	1.5339	2.3785	2.3785	2.3785	2.3785	1.0836	1.0836	2.2333	2.2333	2.8105	2.8105	2.8105	2.8105	3.3330	3.3330	3.3330	3.3330
C2	1.5339		2.2480	1.5376	1.5376	2.4201	2.4201	2.2013	2.2013	1.0810	3.2807	2.1734	3.1553	3.1553	2.1734	3.1887	2.1891	2.1891	3.1887
C3	1.5339	2.2480		2.4201	2.4201	1.5376	1.5376	2.2013	2.2013	3.2807	1.0810	3.1553	2.1734	2.1734	3.1553	2.1891	3.1887	3.1887	2.1891
C4	2.3785	1.5376	2.4201		2.5014	2.9447	1.5538	3.3755	2.6438	2.2065	3.3912	1.0829	3.9393	2.1884	3.4499	2.2107	2.6897	1.0824	3.3092
C5	2.3785	1.5376	2.4201	2.5014		1.5538	2.9447	2.6438	3.3755	2.2065	3.3912	3.4499	2.1884	3.9393	1.0829	3.3092	1.0824	2.6897	2.2107
C6	2.3785	2.4201	1.5376	2.9447	1.5538		2.5014	2.6438	3.3755	3.3912	2.2065	3.9393	1.0829	3.4499	2.1884	2.6897	2.2107	3.3092	1.0824
C7	2.3785	2.4201	1.5376	1.5538	2.9447	2.5014		3.3755	2.6438	3.3912	2.2065	2.1884	3.4499	1.0829	3.9393	1.0824	3.3092	2.2107	2.6897
H8	1.0836	2.2013	2.2013	3.3755	2.6438	2.6438	3.3755		1.7608	2.6446	2.6446	3.8225	2.6569	3.8225	2.6569	4.2470	3.7107	4.2470	3.7107
H9	1.0836	2.2013	2.2013	2.6438	3.3755	3.3755	2.6438	1.7608		2.6446	2.6446	2.6569	3.8225	2.6569	3.8225	3.7107	4.2470	3.7107	4.2470
H10	2.2333	1.0810	3.2807	2.2065	2.2065	3.3912	3.3912	2.6446	2.6446		4.2680	2.4662	4.0021	4.0021	2.4662	4.1744	2.6867	2.6867	4.1744
H11	2.2333	3.2807	1.0810	3.3912	3.3912	2.2065	2.2065	2.6446	2.6446	4.2680		4.0021	2.4662	2.4662	4.0021	2.6867	4.1744	4.1744	2.6867
H12	2.8105	2.1734	3.1553	1.0829	3.4499	3.9393	2.1884	3.8225	2.6569	2.4662	4.0021		4.8800	2.3276	4.2891	2.9326	3.6646	1.7417	4.3585
H13	2.8105	3.1553	2.1734	3.9393	2.1884	1.0829	3.4499	2.6569	3.8225	4.0021	2.4662	4.8800		4.2891	2.3276	3.6646	2.9326	4.3585	1.7417
H14	2.8105	3.1553	2.1734	2.1884	3.9393	3.4499	1.0829	3.8225	2.6569	4.0021	2.4662	2.3276	4.2891		4.8800	1.7417	4.3585	2.9326	3.6646
H15	2.8105	2.1734	3.1553	3.4499	1.0829	2.1884	3.9393	2.6569	3.8225	2.4662	4.0021	4.2891	2.3276	4.8800		4.3585	1.7417	3.6646	2.9326
H16	3.3330	3.1887	2.1891	2.2107	3.3092	2.6897	1.0824	4.2470	3.7107	4.1744	2.6867	2.9326	3.6646	1.7417	4.3585		3.4051	2.3916	2.4239
H17	3.3330	2.1891	3.1887	2.6897	1.0824	2.2107	3.3092	3.7107	4.2470	2.6867	4.1744	3.6646	2.9326	4.3585	1.7417	3.4051		2.4239	2.3916
H18	3.3330	2.1891	3.1887	1.0824	2.6897	3.3092	2.2107	4.2470	3.7107	2.6867	4.1744	1.7417	4.3585	2.9326	3.6646	2.3916	2.4239		3.4051
H19	3.3330	3.1887	2.1891	3.3092	2.2107	1.0824	2.6897	3.7107	4.2470	4.1744	2.6867	4.3585	1.7417	3.6646	2.9326	2.4239	2.3916	3.4051

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.500	C1	C2	C5	101.500
C1	C2	H10	116.246	C1	C3	C6	101.500
C1	C3	C7	101.500	C1	C3	H11	116.246
C2	C1	C3	94.238	C2	C1	H8	113.373
C2	C1	H9	113.373	C2	C4	C7	103.047
C2	C4	H12	110.882	C2	C4	H18	112.173
C2	C5	C6	103.047	C2	C5	H15	110.882
C2	C5	H17	112.173	C3	C1	H8	113.373
C3	C1	H9	113.373	C3	C6	C5	103.047
C3	C6	H13	110.882	C3	C6	H19	112.173
C3	C7	C4	103.047	C3	C7	H14	110.882
C3	C7	H16	112.173	C4	C2	C5	108.864
C4	C2	H10	113.699	C4	C7	H14	110.935
C4	C7	H16	112.769	C5	C2	H10	113.699
C5	C6	H13	110.935	C5	C6	H19	112.769
C6	C3	C7	108.864	C6	C3	H11	113.699
C6	C5	H15	110.935	C6	C5	H17	112.769
C7	C3	H11	113.699	C7	C4	H12	110.935
C7	C4	H18	112.769	H8	C1	H9	108.676
H12	C4	H18	107.098	H13	C6	H19	107.098
H14	C7	H16	107.098	H15	C5	H17	107.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	0.159
3	C	0.159
4	C	-0.180
5	C	-0.180
6	C	-0.180
7	C	-0.180
8	H	0.047
9	H	0.047
10	H	0.063
11	H	0.063
12	H	0.055
13	H	0.055
14	H	0.055
15	H	0.055
16	H	0.049
17	H	0.049
18	H	0.049
19	H	0.049

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	0.077	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.471	0.000	0.000
y	0.000	-45.701	0.000
z	0.000	0.000	-45.195

Traceless
	x	y	z
x	-0.024	0.000	0.000
y	0.000	-0.367	0.000
z	0.000	0.000	0.391

Polar
3z²-r²	0.781
x²-y²	0.229
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	10.955	0.000	0.000
y	0.000	10.632	0.000
z	0.000	0.000	10.279

<r²> (average value of r²) Å²

<r²>	178.095
(<r²>)^1/2	13.345

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)