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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	-79.659305
Energy at 298.15K	-79.665234
HF Energy	-79.259902
Nuclear repulsion energy	42.304350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3064	2861	0.00
2	A_1g	1446	1350	0.00
3	A_1g	1025	957	0.00
4	A_1u	312	291	0.00
5	A_2u	3063	2860	51.09
6	A_2u	1424	1329	0.95
7	E_g	3124	2917	0.00
7	E_g	3124	2917	0.00
8	E_g	1525	1424	0.00
8	E_g	1525	1424	0.00
9	E_g	1239	1156	0.00
9	E_g	1239	1156	0.00
10	E_u	3147	2938	58.31
10	E_u	3147	2938	58.31
11	E_u	1527	1426	7.76
11	E_u	1527	1426	7.76
12	E_u	830	775	2.78
12	E_u	830	775	2.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.016	1.158
H4	-0.880	-0.508	1.158
H5	0.880	-0.508	1.158
H6	0.000	-1.016	-1.158
H7	-0.880	0.508	-1.158
H8	0.880	0.508	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5262	1.0899	1.0899	1.0899	2.1729	2.1729	2.1729
C2	1.5262		2.1729	2.1729	2.1729	1.0899	1.0899	1.0899
H3	1.0899	2.1729		1.7597	1.7597	3.0804	2.5283	2.5283
H4	1.0899	2.1729	1.7597		1.7597	2.5283	2.5283	3.0804
H5	1.0899	2.1729	1.7597	1.7597		2.5283	3.0804	2.5283
H6	2.1729	1.0899	3.0804	2.5283	2.5283		1.7597	1.7597
H7	2.1729	1.0899	2.5283	2.5283	3.0804	1.7597		1.7597
H8	2.1729	1.0899	2.5283	3.0804	2.5283	1.7597	1.7597

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCD/cc-pVTZ

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	111.220	C1	C2	H7	111.220
C1	C2	H8	111.220	C2	C1	H3	111.220
C2	C1	H4	111.220	C2	C1	H5	111.220
H3	C1	H4	107.667	H3	C1	H5	107.667
H4	C1	H5	107.667	H6	C2	H7	107.667
H6	C2	H8	107.667	H7	C2	H8	107.667

	hartrees
Energy at 0K	-79.654820
Energy at 298.15K
HF Energy	-79.255070
Nuclear repulsion energy	42.143116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3078	2874	0.00
2	A₁'	1460	1363	0.00
3	A₁'	1023	955	0.00
4	A₁"	308i	288i	0.00
5	A₂"	3070	2867	53.06
6	A₂"	1418	1324	0.62
7	E'	3153	2944	49.92
7	E'	3153	2944	49.92
8	E'	1534	1432	9.05
8	E'	1534	1432	9.05
9	E'	905	845	2.03
9	E'	905	845	2.03
10	E"	3132	2925	0.00
10	E"	3132	2925	0.00
11	E"	1522	1421	0.00
11	E"	1522	1421	0.00
12	E"	1188	1110	0.00
12	E"	1188	1110	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	1.012	1.172
H4	-0.876	-0.506	1.172
H5	0.876	-0.506	1.172
H6	0.000	1.012	-1.172
H7	0.876	-0.506	-1.172
H8	-0.876	-0.506	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5399	1.0888	1.0888	1.0888	2.1895	2.1895	2.1895
C2	1.5399		2.1895	2.1895	2.1895	1.0888	1.0888	1.0888
H3	1.0888	2.1895		1.7527	1.7527	2.3435	2.9264	2.9264
H4	1.0888	2.1895	1.7527		1.7527	2.9264	2.9264	2.3435
H5	1.0888	2.1895	1.7527	1.7527		2.9264	2.3435	2.9264
H6	2.1895	1.0888	2.3435	2.9264	2.9264		1.7527	1.7527
H7	2.1895	1.0888	2.9264	2.9264	2.3435	1.7527		1.7527
H8	2.1895	1.0888	2.9264	2.3435	2.9264	1.7527	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.656	C1	C2	H7	111.656
C1	C2	H8	111.656	C2	C1	H3	111.656
C2	C1	H4	111.656	C2	C1	H5	111.656
H3	C1	H4	107.201	H3	C1	H5	107.201
H4	C1	H5	107.201	H6	C2	H7	107.201
H6	C2	H8	107.201	H7	C2	H8	107.201

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)