CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-272.444424
Energy at 298.15K	-272.459544
Nuclear repulsion energy	326.925920

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3018	38.75
2	A₁	3159	3015	22.07
3	A₁	3100	2959	5.72
4	A₁	3093	2952	34.09
5	A₁	1576	1504	1.41
6	A₁	1532	1463	11.48
7	A₁	1370	1307	3.66
8	A₁	1315	1255	2.41
9	A₁	1201	1147	1.73
10	A₁	1028	981	0.03
11	A₁	953	910	2.19
12	A₁	900	859	2.15
13	A₁	842	803	0.01
14	A₁	778	742	1.37
15	A₁	421	402	0.04
16	A₂	3132	2989	0.00
17	A₂	3088	2948	0.00
18	A₂	1533	1464	0.00
19	A₂	1359	1297	0.00
20	A₂	1339	1278	0.00
21	A₂	1276	1218	0.00
22	A₂	1177	1124	0.00
23	A₂	992	947	0.00
24	A₂	984	939	0.00
25	A₂	564	539	0.00
26	A₂	161	154	0.00
27	B₁	3156	3013	40.50
28	B₁	3150	3007	0.04
29	B₁	3100	2959	67.34
30	B₁	1551	1481	9.96
31	B₁	1379	1316	0.95
32	B₁	1257	1200	5.70
33	B₁	1173	1120	0.14
34	B₁	1071	1023	0.46
35	B₁	976	931	0.76
36	B₁	907	866	1.48
37	B₁	816	779	0.80
38	B₁	450	430	0.02
39	B₂	3152	3009	57.24
40	B₂	3135	2993	6.10
41	B₂	3087	2947	42.92
42	B₂	1549	1478	4.89
43	B₂	1375	1313	7.93
44	B₂	1335	1275	0.09
45	B₂	1307	1248	2.30
46	B₂	1200	1146	0.17
47	B₂	1117	1067	0.51
48	B₂	998	952	0.75
49	B₂	841	802	3.79
50	B₂	787	752	0.07
51	B₂	354	338	0.17

Unscaled Zero Point Vibrational Energy (zpe) 39627.1 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 37828.0 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 mPW1PW91/3-21G

A	B	C
0.12206	0.10710	0.09261

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.397
C2	0.000	1.138	0.349
C3	0.000	-1.138	0.349
C4	1.247	0.785	-0.498
C5	-1.247	0.785	-0.498
C6	-1.247	-0.785	-0.498
C7	1.247	-0.785	-0.498
H8	-0.898	0.000	2.022
H9	0.898	0.000	2.022
H10	0.000	2.156	0.741
H11	0.000	-2.156	0.741
H12	2.156	1.171	-0.025
H13	-2.156	-1.171	-0.025
H14	2.156	-1.171	-0.025
H15	-2.156	1.171	-0.025
H16	1.177	-1.200	-1.507
H17	-1.177	1.200	-1.507
H18	1.177	1.200	-1.507
H19	-1.177	-1.200	-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		1.5474	1.5474	2.4004	2.4004	2.4004	2.4004	1.0947	1.0947	2.2540	2.2540	2.8361	2.8361	2.8361	2.8361	3.3557	3.3557	3.3557	3.3557
C2	1.5474		2.2768	1.5486	1.5486	2.4436	2.4436	2.2144	2.2144	1.0911	3.3181	2.1889	3.1816	3.1816	2.1889	3.2095	2.1988	2.1988	3.2095
C3	1.5474	2.2768		2.4436	2.4436	1.5486	1.5486	2.2144	2.2144	3.3181	1.0911	3.1816	2.1889	2.1889	3.1816	2.1988	3.2095	3.2095	2.1988
C4	2.4004	1.5486	2.4436		2.4950	2.9475	1.5694	3.4017	2.6625	2.2301	3.4266	1.0949	3.9540	2.2076	3.4583	2.2281	2.6591	1.0939	3.2922
C5	2.4004	1.5486	2.4436	2.4950		1.5694	2.9475	2.6625	3.4017	2.2301	3.4266	3.4583	2.2076	3.9540	1.0949	3.2922	1.0939	2.6591	2.2281
C6	2.4004	2.4436	1.5486	2.9475	1.5694		2.4950	2.6625	3.4017	3.4266	2.2301	3.9540	1.0949	3.4583	2.2076	2.6591	2.2281	3.2922	1.0939
C7	2.4004	2.4436	1.5486	1.5694	2.9475	2.4950		3.4017	2.6625	3.4266	2.2301	2.2076	3.4583	1.0949	3.9540	1.0939	3.2922	2.2281	2.6591
H8	1.0947	2.2144	2.2144	3.4017	2.6625	2.6625	3.4017		1.7968	2.6644	2.6644	3.8594	2.6731	3.8594	2.6731	4.2669	3.7385	4.2669	3.7385
H9	1.0947	2.2144	2.2144	2.6625	3.4017	3.4017	2.6625	1.7968		2.6644	2.6644	2.6731	3.8594	2.6731	3.8594	3.7385	4.2669	3.7385	4.2669
H10	2.2540	1.0911	3.3181	2.2301	2.2301	3.4266	3.4266	2.6644	2.6644		4.3130	2.4919	4.0383	4.0383	2.4919	4.2083	2.7120	2.7120	4.2083
H11	2.2540	3.3181	1.0911	3.4266	3.4266	2.2301	2.2301	2.6644	2.6644	4.3130		4.0383	2.4919	2.4919	4.0383	2.7120	4.2083	4.2083	2.7120
H12	2.8361	2.1889	3.1816	1.0949	3.4583	3.9540	2.2076	3.8594	2.6731	2.4919	4.0383		4.9076	2.3415	4.3130	2.9628	3.6484	1.7766	4.3512
H13	2.8361	3.1816	2.1889	3.9540	2.2076	1.0949	3.4583	2.6731	3.8594	4.0383	2.4919	4.9076		4.3130	2.3415	3.6484	2.9628	4.3512	1.7766
H14	2.8361	3.1816	2.1889	2.2076	3.9540	3.4583	1.0949	3.8594	2.6731	4.0383	2.4919	2.3415	4.3130		4.9076	1.7766	4.3512	2.9628	3.6484
H15	2.8361	2.1889	3.1816	3.4583	1.0949	2.2076	3.9540	2.6731	3.8594	2.4919	4.0383	4.3130	2.3415	4.9076		4.3512	1.7766	3.6484	2.9628
H16	3.3557	3.2095	2.1988	2.2281	3.2922	2.6591	1.0939	4.2669	3.7385	4.2083	2.7120	2.9628	3.6484	1.7766	4.3512		3.3627	2.4009	2.3545
H17	3.3557	2.1988	3.2095	2.6591	1.0939	2.2281	3.2922	3.7385	4.2669	2.7120	4.2083	3.6484	2.9628	4.3512	1.7766	3.3627		2.3545	2.4009
H18	3.3557	2.1988	3.2095	1.0939	2.6591	3.2922	2.2281	4.2669	3.7385	2.7120	4.2083	1.7766	4.3512	2.9628	3.6484	2.4009	2.3545		3.3627
H19	3.3557	3.2095	2.1988	3.2922	2.2281	1.0939	2.6591	3.7385	4.2669	4.2083	2.7120	4.3512	1.7766	3.6484	2.9628	2.3545	2.4009	3.3627

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.671	C1	C2	C5	101.671
C1	C2	H10	116.289	C1	C3	C6	101.671
C1	C3	C7	101.671	C1	C3	H11	116.289
C2	C1	C3	94.729	C2	C1	H8	112.767
C2	C1	H9	112.767	C2	C4	C7	103.203
C2	C4	H12	110.623	C2	C4	H18	111.465
C2	C5	C6	103.203	C2	C5	H15	110.623
C2	C5	H17	111.465	C3	C1	H8	112.767
C3	C1	H9	112.767	C3	C6	C5	103.203
C3	C6	H13	110.623	C3	C6	H19	111.465
C3	C7	C4	103.203	C3	C7	H14	110.623
C3	C7	H16	111.465	C4	C2	C5	107.327
C4	C2	H10	114.187	C4	C7	H14	110.646
C4	C7	H16	112.340	C5	C2	H10	114.187
C5	C6	H13	110.646	C5	C6	H19	112.340
C6	C3	C7	107.327	C6	C3	H11	114.187
C6	C5	H15	110.646	C6	C5	H17	112.340
C7	C3	H11	114.187	C7	C4	H12	110.646
C7	C4	H18	112.340	H8	C1	H9	110.313
H12	C4	H18	108.522	H13	C6	H19	108.522
H14	C7	H16	108.522	H15	C5	H17	108.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.307
3	C	-0.307
4	C	-0.389
5	C	-0.389
6	C	-0.389
7	C	-0.389
8	H	0.212
9	H	0.212
10	H	0.204
11	H	0.204
12	H	0.215
13	H	0.215
14	H	0.215
15	H	0.215
16	H	0.212
17	H	0.212
18	H	0.212
19	H	0.212

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	0.057	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.550	0.000	0.000
y	0.000	-44.777	0.000
z	0.000	0.000	-44.414

Traceless
	x	y	z
x	0.045	0.000	0.000
y	0.000	-0.295	0.000
z	0.000	0.000	0.250

Polar
3z²-r²	0.500
x²-y²	0.227
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	9.771	0.000	0.000
y	0.000	9.295	0.000
z	0.000	0.000	9.176

<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: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)