CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-273.994402
Energy at 298.15K	-274.009395
Nuclear repulsion energy	326.650608

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	3009	104.53
2	A₁	3094	3002	0.04
3	A₁	3053	2962	13.79
4	A₁	3043	2953	51.20
5	A₁	1517	1472	0.34
6	A₁	1483	1439	6.01
7	A₁	1333	1294	1.41
8	A₁	1276	1239	0.79
9	A₁	1151	1117	0.90
10	A₁	1000	971	0.05
11	A₁	929	902	1.18
12	A₁	880	854	1.08
13	A₁	819	795	0.10
14	A₁	760	737	0.75
15	A₁	406	394	0.00
16	A₂	3074	2983	0.00
17	A₂	3040	2950	0.00
18	A₂	1475	1432	0.00
19	A₂	1318	1279	0.00
20	A₂	1287	1249	0.00
21	A₂	1230	1193	0.00
22	A₂	1121	1088	0.00
23	A₂	960	932	0.00
24	A₂	952	923	0.00
25	A₂	547	531	0.00
26	A₂	170	165	0.00
27	B₁	3097	3005	72.67
28	B₁	3091	3000	1.86
29	B₁	3051	2961	93.94
30	B₁	1493	1449	5.48
31	B₁	1335	1296	0.03
32	B₁	1227	1191	2.13
33	B₁	1115	1082	0.07
34	B₁	1032	1001	0.27
35	B₁	957	928	0.45
36	B₁	896	869	0.93
37	B₁	801	777	0.24
38	B₁	454	441	0.01
39	B₂	3089	2997	93.66
40	B₂	3077	2986	15.29
41	B₂	3040	2950	55.83
42	B₂	1489	1445	2.12
43	B₂	1330	1290	1.46
44	B₂	1276	1238	0.00
45	B₂	1258	1221	1.03
46	B₂	1177	1143	0.21
47	B₂	1081	1049	0.21
48	B₂	953	925	0.33
49	B₂	820	796	1.85
50	B₂	762	740	0.10
51	B₂	345	335	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38631.3 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 37487.8 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/aug-cc-pVDZ

A	B	C
0.12280	0.10657	0.09201

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.389
C2	0.000	1.134	0.340
C3	0.000	-1.134	0.340
C4	1.256	0.783	-0.494
C5	-1.256	0.783	-0.494
C6	-1.256	-0.783	-0.494
C7	1.256	-0.783	-0.494
H8	-0.894	0.000	2.028
H9	0.894	0.000	2.028
H10	0.000	2.158	0.734
H11	0.000	-2.158	0.734
H12	2.163	1.179	-0.016
H13	-2.163	-1.179	-0.016
H14	2.163	-1.179	-0.016
H15	-2.163	1.179	-0.016
H16	1.208	-1.206	-1.506
H17	-1.208	1.206	-1.506
H18	1.208	1.206	-1.506
H19	-1.208	-1.206	-1.506

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5447	1.5447	2.3944	2.3944	2.3944	2.3944	1.0992	1.0992	2.2550	2.2550	2.8358	2.8358	2.8358	2.8358	3.3604	3.3604	3.3604	3.3604
C2	1.5447		2.2679	1.5475	1.5475	2.4386	2.4386	2.2217	2.2217	1.0970	3.3152	2.1924	3.1867	3.1867	2.1924	3.2157	2.2070	2.2070	3.2157
C3	1.5447	2.2679		2.4386	2.4386	1.5475	1.5475	2.2217	2.2217	3.3152	1.0970	3.1867	2.1924	2.1924	3.1867	2.2070	3.2157	3.2157	2.2070
C4	2.3944	1.5475	2.4386		2.5118	2.9601	1.5662	3.4051	2.6653	2.2301	3.4252	1.0988	3.9707	2.2138	3.4746	2.2325	2.6969	1.0983	3.3243
C5	2.3944	1.5475	2.4386	2.5118		1.5662	2.9601	2.6653	3.4051	2.2301	3.4252	3.4746	2.2138	3.9707	1.0988	3.3243	1.0983	2.6969	2.2325
C6	2.3944	2.4386	1.5475	2.9601	1.5662		2.5118	2.6653	3.4051	3.4252	2.2301	3.9707	1.0988	3.4746	2.2138	2.6969	2.2325	3.3243	1.0983
C7	2.3944	2.4386	1.5475	1.5662	2.9601	2.5118		3.4051	2.6653	3.4252	2.2301	2.2138	3.4746	1.0988	3.9707	1.0983	3.3243	2.2325	2.6969
H8	1.0992	2.2217	2.2217	3.4051	2.6653	2.6653	3.4051		1.7879	2.6704	2.6704	3.8619	2.6796	3.8619	2.6796	4.2852	3.7476	4.2852	3.7476
H9	1.0992	2.2217	2.2217	2.6653	3.4051	3.4051	2.6653	1.7879		2.6704	2.6704	2.6796	3.8619	2.6796	3.8619	3.7476	4.2852	3.7476	4.2852
H10	2.2550	1.0970	3.3152	2.2301	2.2301	3.4252	3.4252	2.6704	2.6704		4.3155	2.4896	4.0466	4.0466	2.4896	4.2178	2.7168	2.7168	4.2178
H11	2.2550	3.3152	1.0970	3.4252	3.4252	2.2301	2.2301	2.6704	2.6704	4.3155		4.0466	2.4896	2.4896	4.0466	2.7168	4.2178	4.2178	2.7168
H12	2.8358	2.1924	3.1867	1.0988	3.4746	3.9707	2.2138	3.8619	2.6796	2.4896	4.0466		4.9268	2.3583	4.3257	2.9700	3.6852	1.7700	4.3896
H13	2.8358	3.1867	2.1924	3.9707	2.2138	1.0988	3.4746	2.6796	3.8619	4.0466	2.4896	4.9268		4.3257	2.3583	3.6852	2.9700	4.3896	1.7700
H14	2.8358	3.1867	2.1924	2.2138	3.9707	3.4746	1.0988	3.8619	2.6796	4.0466	2.4896	2.3583	4.3257		4.9268	1.7700	4.3896	2.9700	3.6852
H15	2.8358	2.1924	3.1867	3.4746	1.0988	2.2138	3.9707	2.6796	3.8619	2.4896	4.0466	4.3257	2.3583	4.9268		4.3896	1.7700	3.6852	2.9700
H16	3.3604	3.2157	2.2070	2.2325	3.3243	2.6969	1.0983	4.2852	3.7476	4.2178	2.7168	2.9700	3.6852	1.7700	4.3896		3.4134	2.4120	2.4153
H17	3.3604	2.2070	3.2157	2.6969	1.0983	2.2325	3.3243	3.7476	4.2852	2.7168	4.2178	3.6852	2.9700	4.3896	1.7700	3.4134		2.4153	2.4120
H18	3.3604	2.2070	3.2157	1.0983	2.6969	3.3243	2.2325	4.2852	3.7476	2.7168	4.2178	1.7700	4.3896	2.9700	3.6852	2.4120	2.4153		3.4134
H19	3.3604	3.2157	2.2070	3.3243	2.2325	1.0983	2.6969	3.7476	4.2852	4.2178	2.7168	4.3896	1.7700	3.6852	2.9700	2.4153	2.4120	3.4134

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.493	C1	C2	C5	101.493
C1	C2	H10	116.184	C1	C3	C6	101.493
C1	C3	C7	101.493	C1	C3	H11	116.184
C2	C1	C3	94.462	C2	C1	H8	113.275
C2	C1	H9	113.275	C2	C4	C7	103.103
C2	C4	H12	110.744	C2	C4	H18	111.930
C2	C5	C6	103.103	C2	C5	H15	110.744
C2	C5	H17	111.930	C3	C1	H8	113.275
C3	C1	H9	113.275	C3	C6	C5	103.103
C3	C6	H13	110.744	C3	C6	H19	111.930
C3	C7	C4	103.103	C3	C7	H14	110.744
C3	C7	H16	111.930	C4	C2	C5	108.498
C4	C2	H10	113.889	C4	C7	H14	111.127
C4	C7	H16	112.644	C5	C2	H10	113.889
C5	C6	H13	111.127	C5	C6	H19	112.644
C6	C3	C7	108.498	C6	C3	H11	113.889
C6	C5	H15	111.127	C6	C5	H17	112.644
C7	C3	H11	113.889	C7	C4	H12	111.127
C7	C4	H18	112.644	H8	C1	H9	108.831
H12	C4	H18	107.341	H13	C6	H19	107.341
H14	C7	H16	107.341	H15	C5	H17	107.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.460
2	C	0.745
3	C	0.745
4	C	0.995
5	C	0.995
6	C	0.995
7	C	0.995
8	H	-0.558
9	H	-0.558
10	H	-0.744
11	H	-0.744
12	H	-0.541
13	H	-0.541
14	H	-0.541
15	H	-0.541
16	H	-0.541
17	H	-0.541
18	H	-0.541
19	H	-0.541

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	0.099	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.904	0.000	0.000
y	0.000	-46.139	0.000
z	0.000	0.000	-45.638

Traceless
	x	y	z
x	-0.015	0.000	0.000
y	0.000	-0.369	0.000
z	0.000	0.000	0.384

Polar
3z²-r²	0.768
x²-y²	0.236
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	12.133	0.000	0.000
y	0.000	11.834	0.000
z	0.000	0.000	11.375

<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/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C7H12 (Norbornane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)