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

	hartrees
Energy at 0K	-14.743878
Energy at 298.15K	-14.749812
HF Energy	-14.473707
Nuclear repulsion energy	26.466094

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	3072	2927	0.00	254.41	0.01	0.03
2	A_1g	1465	1396	0.00	2.16	0.51	0.67
3	A_1g	1023	975	0.00	14.69	0.25	0.40
4	A_1u	327	312	0.00	0.00	0.00	0.00
5	A_2u	3069	2924	63.41	0.00	0.01	0.03
6	A_2u	1437	1369	2.06	0.00	0.00	0.00
7	E_g	3152	3004	0.00	136.64	0.75	0.86
7	E_g	3152	3004	0.00	136.64	0.75	0.86
8	E_g	1539	1466	0.00	27.82	0.75	0.86
8	E_g	1539	1466	0.00	27.82	0.75	0.86
9	E_g	1244	1185	0.00	1.63	0.75	0.86
9	E_g	1244	1185	0.00	1.63	0.75	0.86
10	E_u	3174	3024	76.02	0.00	0.00	0.00
10	E_u	3174	3024	76.02	0.00	0.00	0.00
11	E_u	1544	1471	11.29	0.00	0.00	0.00
11	E_u	1544	1471	11.29	0.00	0.00	0.00
12	E_u	824	785	3.07	0.00	0.00	0.00
12	E_u	824	785	3.07	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.022	1.163
H4	-0.885	-0.511	1.163
H5	0.885	-0.511	1.163
H6	0.000	-1.022	-1.163
H7	-0.885	0.511	-1.163
H8	0.885	0.511	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5397	1.0948	1.0948	1.0948	2.1862	2.1862	2.1862
C2	1.5397		2.1862	2.1862	2.1862	1.0948	1.0948	1.0948
H3	1.0948	2.1862		1.7698	1.7698	3.0960	2.5403	2.5403
H4	1.0948	2.1862	1.7698		1.7698	2.5403	2.5403	3.0960
H5	1.0948	2.1862	1.7698	1.7698		2.5403	3.0960	2.5403
H6	2.1862	1.0948	3.0960	2.5403	2.5403		1.7698	1.7698
H7	2.1862	1.0948	2.5403	2.5403	3.0960	1.7698		1.7698
H8	2.1862	1.0948	2.5403	3.0960	2.5403	1.7698	1.7698

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/CEP-121G*

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.038	C1	C2	H7	111.039
C1	C2	H8	111.039	C2	C1	H3	111.038
C2	C1	H4	111.039	C2	C1	H5	111.039
H3	C1	H4	107.859	H3	C1	H5	107.859
H4	C1	H5	107.860	H6	C2	H7	107.859
H6	C2	H8	107.859	H7	C2	H8	107.860

	hartrees
Energy at 0K	-14.738953
Energy at 298.15K
HF Energy	-14.469073
Nuclear repulsion energy	26.383176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3083	2938	0.00
2	A₁'	1491	1420	0.00
3	A₁'	1023	975	0.00
4	A₁"	319i	304i	0.00
5	A₂"	3074	2929	71.12
6	A₂"	1439	1371	2.00
7	E'	3178	3028	65.31
7	E'	3178	3028	65.31
8	E'	1550	1477	12.61
8	E'	1550	1477	12.61
9	E'	912	869	3.07
9	E'	912	869	3.07
10	E"	3158	3009	0.00
10	E"	3158	3009	0.00
11	E"	1530	1458	0.00
11	E"	1530	1458	0.00
12	E"	1187	1131	0.00
12	E"	1187	1131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
C2	0.000	0.000	-0.776
H3	0.000	1.017	1.178
H4	-0.881	-0.509	1.178
H5	0.881	-0.509	1.178
H6	0.000	1.017	-1.178
H7	0.881	-0.509	-1.178
H8	-0.881	-0.509	-1.178

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5521	1.0940	1.0940	1.0940	2.2033	2.2033	2.2033
C2	1.5521		2.2033	2.2033	2.2033	1.0940	1.0940	1.0940
H3	1.0940	2.2033		1.7620	1.7620	2.3567	2.9426	2.9426
H4	1.0940	2.2033	1.7620		1.7620	2.9426	2.9426	2.3567
H5	1.0940	2.2033	1.7620	1.7620		2.9426	2.3567	2.9426
H6	2.2033	1.0940	2.3567	2.9426	2.9426		1.7620	1.7620
H7	2.2033	1.0940	2.9426	2.9426	2.3567	1.7620		1.7620
H8	2.2033	1.0940	2.9426	2.3567	2.9426	1.7620	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.577	C1	C2	H7	111.577
C1	C2	H8	111.577	C2	C1	H3	111.577
C2	C1	H4	111.577	C2	C1	H5	111.577
H3	C1	H4	107.285	H3	C1	H5	107.285
H4	C1	H5	107.285	H6	C2	H7	107.285
H6	C2	H8	107.285	H7	C2	H8	107.285

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)