CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1g
1	2	no	D3H	¹A₁^'

Conformer 1 (D3D)

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Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-79.814223
Energy at 298.15K	-79.820132
HF Energy	-79.814223
Nuclear repulsion energy	42.173500

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3058	2931	0.00	344.46	0.00	0.01
2	A_1g	1411	1352	0.00	0.00	0.09	0.16
3	A_1g	1033	990	0.00	12.05	0.17	0.29
4	A_1u	313	300	0.00	0.00	0.00	0.00
5	A_2u	3057	2929	60.64	0.00	0.00	0.00
6	A_2u	1379	1321	1.47	0.00	0.00	0.00
7	E_g	3123	2993	0.00	123.63	0.75	0.86
7	E_g	3123	2993	0.00	123.60	0.75	0.86
8	E_g	1479	1417	0.00	8.84	0.75	0.86
8	E_g	1479	1417	0.00	8.84	0.75	0.86
9	E_g	1207	1157	0.00	0.07	0.75	0.86
9	E_g	1207	1157	0.00	0.07	0.75	0.86
10	E_u	3146	3015	62.11	0.00	0.00	0.00
10	E_u	3146	3015	62.11	0.00	0.00	0.00
11	E_u	1479	1417	9.58	0.00	0.00	0.00
11	E_u	1479	1417	9.58	0.00	0.00	0.00
12	E_u	817	783	4.05	0.00	0.00	0.00
12	E_u	817	783	4.05	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16375.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15692.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
2.66728	0.66841	0.66841

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.022	1.161
H4	-0.885	-0.511	1.161
H5	0.885	-0.511	1.161
H6	0.000	-1.022	-1.161
H7	-0.885	0.511	-1.161
H8	0.885	0.511	-1.161

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5225	1.0977	1.0977	1.0977	2.1773	2.1773	2.1773
C2	1.5225		2.1773	2.1773	2.1773	1.0977	1.0977	1.0977
H3	1.0977	2.1773		1.7707	1.7707	3.0941	2.5373	2.5373
H4	1.0977	2.1773	1.7707		1.7707	2.5373	2.5373	3.0941
H5	1.0977	2.1773	1.7707	1.7707		2.5373	3.0941	2.5373
H6	2.1773	1.0977	3.0941	2.5373	2.5373		1.7707	1.7707
H7	2.1773	1.0977	2.5373	2.5373	3.0941	1.7707		1.7707
H8	2.1773	1.0977	2.5373	3.0941	2.5373	1.7707	1.7707

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.360	C1	C2	H7	111.360
C1	C2	H8	111.360	C2	C1	H3	111.360
C2	C1	H4	111.360	C2	C1	H5	111.360
H3	C1	H4	107.518	H3	C1	H5	107.518
H4	C1	H5	107.518	H6	C2	H7	107.518
H6	C2	H8	107.518	H7	C2	H8	107.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.355
2	C	0.355
3	H	-0.118
4	H	-0.118
5	H	-0.118
6	H	-0.118
7	H	-0.118
8	H	-0.118

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.875	0.000	0.000
y	0.000	-14.875	0.000
z	0.000	0.000	-15.585

Traceless
	x	y	z
x	0.355	0.000	0.000
y	0.000	0.355	0.000
z	0.000	0.000	-0.710

Polar
3z²-r²	-1.420
x²-y²	0.000
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	4.076	0.000	0.000
y	0.000	4.076	0.000
z	0.000	0.000	4.651

<r²> (average value of r²) Å²

<r²>	30.752
(<r²>)^1/2	5.545

Conformer 2 (D3H)

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Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-79.809724
Energy at 298.15K
HF Energy	-79.809724
Nuclear repulsion energy	42.015013

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	2944	0.00
2	A₁'	1429	1369	0.00
3	A₁'	1032	989	0.00
4	A₁"	305i	293i	0.00
5	A₂"	3063	2935	62.60
6	A₂"	1372	1314	1.12
7	E'	3151	3020	51.72
7	E'	3151	3020	51.73
8	E'	1484	1422	11.09
8	E'	1484	1422	11.09
9	E'	894	856	3.02
9	E'	894	856	3.02
10	E"	3130	2999	0.00
10	E"	3130	2999	0.00
11	E"	1476	1414	0.00
11	E"	1476	1414	0.00
12	E"	1156	1107	0.00
12	E"	1156	1107	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16120.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15447.9 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/aug-cc-pVDZ

A	B	C
2.69289	0.65729	0.65729

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.017	1.177
H4	-0.881	-0.509	1.177
H5	0.881	-0.509	1.177
H6	0.000	1.017	-1.177
H7	0.881	-0.509	-1.177
H8	-0.881	-0.509	-1.177

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5351	1.0968	1.0968	1.0968	2.1947	2.1947	2.1947
C2	1.5351		2.1947	2.1947	2.1947	1.0968	1.0968	1.0968
H3	1.0968	2.1947		1.7623	1.7623	2.3541	2.9407	2.9407
H4	1.0968	2.1947	1.7623		1.7623	2.9407	2.9407	2.3541
H5	1.0968	2.1947	1.7623	1.7623		2.9407	2.3541	2.9407
H6	2.1947	1.0968	2.3541	2.9407	2.9407		1.7623	1.7623
H7	2.1947	1.0968	2.9407	2.9407	2.3541	1.7623		1.7623
H8	2.1947	1.0968	2.9407	2.3541	2.9407	1.7623	1.7623

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.923	C1	C2	H7	111.923
C1	C2	H8	111.923	C2	C1	H3	111.923
C2	C1	H4	111.923	C2	C1	H5	111.923
H3	C1	H4	106.912	H3	C1	H5	106.912
H4	C1	H5	106.912	H6	C2	H7	106.912
H6	C2	H8	106.912	H7	C2	H8	106.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.485
2	C	0.485
3	H	-0.162
4	H	-0.162
5	H	-0.162
6	H	-0.162
7	H	-0.162
8	H	-0.162

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.879	0.000	0.000
y	0.000	-14.879	0.000
z	0.000	0.000	-15.530

Traceless
	x	y	z
x	0.325	0.000	0.000
y	0.000	0.325	0.000
z	0.000	0.000	-0.651

Polar
3z²-r²	-1.302
x²-y²	0.000
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	4.046	0.000	0.000
y	0.000	4.046	0.000
z	0.000	0.000	4.666

<r²> (average value of r²) Å²

<r²>	31.023
(<r²>)^1/2	5.570

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

	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 C2H6 (Ethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)