CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-272.342152
Energy at 298.15K	-272.357175
Nuclear repulsion energy	327.344365

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3021	19.12
2	A₁	3153	3016	41.27
3	A₁	3093	2959	9.49
4	A₁	3084	2950	32.30
5	A₁	1564	1496	1.73
6	A₁	1518	1452	11.23
7	A₁	1363	1304	3.55
8	A₁	1306	1250	2.35
9	A₁	1193	1142	1.52
10	A₁	1024	980	0.04
11	A₁	952	911	2.11
12	A₁	896	857	1.78
13	A₁	836	800	0.03
14	A₁	771	738	1.21
15	A₁	410	392	0.01
16	A₂	3125	2990	0.00
17	A₂	3082	2949	0.00
18	A₂	1523	1457	0.00
19	A₂	1351	1292	0.00
20	A₂	1331	1273	0.00
21	A₂	1268	1213	0.00
22	A₂	1169	1119	0.00
23	A₂	987	944	0.00
24	A₂	976	934	0.00
25	A₂	553	529	0.00
26	A₂	146	140	0.00
27	B₁	3149	3013	42.35
28	B₁	3143	3007	0.65
29	B₁	3094	2960	65.92
30	B₁	1541	1474	9.76
31	B₁	1372	1312	0.80
32	B₁	1249	1195	5.35
33	B₁	1166	1115	0.14
34	B₁	1065	1019	0.34
35	B₁	966	925	0.74
36	B₁	907	868	1.38
37	B₁	806	771	0.72
38	B₁	433	414	0.00
39	B₂	3150	3013	57.50
40	B₂	3128	2993	4.80
41	B₂	3081	2948	44.18
42	B₂	1538	1471	4.86
43	B₂	1366	1307	6.80
44	B₂	1327	1270	0.08
45	B₂	1299	1242	2.10
46	B₂	1193	1141	0.18
47	B₂	1107	1059	0.46
48	B₂	994	951	0.77
49	B₂	840	804	3.47
50	B₂	780	747	0.10
51	B₂	345	330	0.20

Unscaled Zero Point Vibrational Energy (zpe) 39434.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 37726.6 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 B1B95/3-21G

A	B	C
0.12222	0.10746	0.09296

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.396
C2	0.000	1.137	0.350
C3	0.000	-1.137	0.350
C4	1.244	0.784	-0.498
C5	-1.244	0.784	-0.498
C6	-1.244	-0.784	-0.498
C7	1.244	-0.784	-0.498
H8	-0.899	0.000	2.020
H9	0.899	0.000	2.020
H10	0.000	2.154	0.742
H11	0.000	-2.154	0.742
H12	2.154	1.169	-0.028
H13	-2.154	-1.169	-0.028
H14	2.154	-1.169	-0.028
H15	-2.154	1.169	-0.028
H16	1.170	-1.199	-1.507
H17	-1.170	1.199	-1.507
H18	1.170	1.199	-1.507
H19	-1.170	-1.199	-1.507

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5452	1.5452	2.3980	2.3980	2.3980	2.3980	1.0941	1.0941	2.2516	2.2516	2.8347	2.8347	2.8347	2.8347	3.3516	3.3516	3.3516	3.3516
C2	1.5452		2.2745	1.5466	1.5466	2.4409	2.4409	2.2114	2.2114	1.0902	3.3150	2.1871	3.1784	3.1784	2.1871	3.2055	2.1954	2.1954	3.2055
C3	1.5452	2.2745		2.4409	2.4409	1.5466	1.5466	2.2114	2.2114	3.3150	1.0902	3.1784	2.1871	2.1871	3.1784	2.1954	3.2055	3.2055	2.1954
C4	2.3980	1.5466	2.4409		2.4882	2.9409	1.5678	3.3983	2.6600	2.2281	3.4234	1.0941	3.9474	2.2053	3.4519	2.2261	2.6490	1.0932	3.2829
C5	2.3980	1.5466	2.4409	2.4882		1.5678	2.9409	2.6600	3.3983	2.2281	3.4234	3.4519	2.2053	3.9474	1.0941	3.2829	1.0932	2.6490	2.2261
C6	2.3980	2.4409	1.5466	2.9409	1.5678		2.4882	2.6600	3.3983	3.4234	2.2281	3.9474	1.0941	3.4519	2.2053	2.6490	2.2261	3.2829	1.0932
C7	2.3980	2.4409	1.5466	1.5678	2.9409	2.4882		3.3983	2.6600	3.4234	2.2281	2.2053	3.4519	1.0941	3.9474	1.0932	3.2829	2.2261	2.6490
H8	1.0941	2.2114	2.2114	3.3983	2.6600	2.6600	3.3983		1.7975	2.6614	2.6614	3.8577	2.6719	3.8577	2.6719	4.2610	3.7350	4.2610	3.7350
H9	1.0941	2.2114	2.2114	2.6600	3.3983	3.3983	2.6600	1.7975		2.6614	2.6614	2.6719	3.8577	2.6719	3.8577	3.7350	4.2610	3.7350	4.2610
H10	2.2516	1.0902	3.3150	2.2281	2.2281	3.4234	3.4234	2.6614	2.6614		4.3090	2.4907	4.0348	4.0348	2.4907	4.2039	2.7089	2.7089	4.2039
H11	2.2516	3.3150	1.0902	3.4234	3.4234	2.2281	2.2281	2.6614	2.6614	4.3090		4.0348	2.4907	2.4907	4.0348	2.7089	4.2039	4.2039	2.7089
H12	2.8347	2.1871	3.1784	1.0941	3.4519	3.9474	2.2053	3.8577	2.6719	2.4907	4.0348		4.9016	2.3384	4.3078	2.9602	3.6379	1.7761	4.3408
H13	2.8347	3.1784	2.1871	3.9474	2.2053	1.0941	3.4519	2.6719	3.8577	4.0348	2.4907	4.9016		4.3078	2.3384	3.6379	2.9602	4.3408	1.7761
H14	2.8347	3.1784	2.1871	2.2053	3.9474	3.4519	1.0941	3.8577	2.6719	4.0348	2.4907	2.3384	4.3078		4.9016	1.7761	4.3408	2.9602	3.6379
H15	2.8347	2.1871	3.1784	3.4519	1.0941	2.2053	3.9474	2.6719	3.8577	2.4907	4.0348	4.3078	2.3384	4.9016		4.3408	1.7761	3.6379	2.9602
H16	3.3516	3.2055	2.1954	2.2261	3.2829	2.6490	1.0932	4.2610	3.7350	4.2039	2.7089	2.9602	3.6379	1.7761	4.3408		3.3508	2.3984	2.3399
H17	3.3516	2.1954	3.2055	2.6490	1.0932	2.2261	3.2829	3.7350	4.2610	2.7089	4.2039	3.6379	2.9602	4.3408	1.7761	3.3508		2.3399	2.3984
H18	3.3516	2.1954	3.2055	1.0932	2.6490	3.2829	2.2261	4.2610	3.7350	2.7089	4.2039	1.7761	4.3408	2.9602	3.6379	2.3984	2.3399		3.3508
H19	3.3516	3.2055	2.1954	3.2829	2.2261	1.0932	2.6490	3.7350	4.2610	4.2039	2.7089	4.3408	1.7761	3.6379	2.9602	2.3399	2.3984	3.3508

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.721	C1	C2	C5	101.721
C1	C2	H10	116.313	C1	C3	C6	101.721
C1	C3	C7	101.721	C1	C3	H11	116.313
C2	C1	C3	94.778	C2	C1	H8	112.714
C2	C1	H9	112.714	C2	C4	C7	103.206
C2	C4	H12	110.670	C2	C4	H18	111.382
C2	C5	C6	103.206	C2	C5	H15	110.670
C2	C5	H17	111.382	C3	C1	H8	112.714
C3	C1	H9	112.714	C3	C6	C5	103.206
C3	C6	H13	110.670	C3	C6	H19	111.382
C3	C7	C4	103.206	C3	C7	H14	110.670
C3	C7	H16	111.382	C4	C2	C5	107.105
C4	C2	H10	114.229	C4	C7	H14	110.621
C4	C7	H16	112.328	C5	C2	H10	114.229
C5	C6	H13	110.621	C5	C6	H19	112.328
C6	C3	C7	107.105	C6	C3	H11	114.229
C6	C5	H15	110.621	C6	C5	H17	112.328
C7	C3	H11	114.229	C7	C4	H12	110.621
C7	C4	H18	112.328	H8	C1	H9	110.450
H12	C4	H18	108.587	H13	C6	H19	108.587
H14	C7	H16	108.587	H15	C5	H17	108.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.355
2	C	-0.302
3	C	-0.302
4	C	-0.375
5	C	-0.375
6	C	-0.375
7	C	-0.375
8	H	0.205
9	H	0.205
10	H	0.197
11	H	0.197
12	H	0.209
13	H	0.209
14	H	0.209
15	H	0.209
16	H	0.205
17	H	0.205
18	H	0.205
19	H	0.205

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	0.062	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.518	0.000	0.000
y	0.000	-44.739	0.000
z	0.000	0.000	-44.414

Traceless
	x	y	z
x	0.059	0.000	0.000
y	0.000	-0.273	0.000
z	0.000	0.000	0.214

Polar
3z²-r²	0.428
x²-y²	0.221
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	9.811	0.000	0.000
y	0.000	9.329	0.000
z	0.000	0.000	9.209

<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: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)