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	hartrees
Energy at 0K	-14.949332
Energy at 298.15K	-14.955198
HF Energy	-14.949332
Nuclear repulsion energy	26.289251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3061	2930	0.00
2	A_1g	1426	1365	0.00
3	A_1g	1017	974	0.00
4	A_1u	301	288	0.00
5	A_2u	3058	2928	74.50
6	A_2u	1387	1327	2.48
7	E_g	3121	2988	0.00
7	E_g	3121	2988	0.00
8	E_g	1501	1437	0.00
8	E_g	1501	1437	0.00
9	E_g	1203	1151	0.00
9	E_g	1203	1151	0.00
10	E_u	3146	3012	109.15
10	E_u	3146	3012	109.19
11	E_u	1504	1440	12.97
11	E_u	1504	1440	12.97
12	E_u	807	773	8.19
12	E_u	807	773	8.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.029	1.172
H4	-0.891	-0.515	1.172
H5	0.891	-0.515	1.172
H6	0.000	-1.029	-1.172
H7	-0.891	0.515	-1.172
H8	0.891	0.515	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5448	1.1039	1.1039	1.1039	2.1998	2.1998	2.1998
C2	1.5448		2.1998	2.1998	2.1998	1.1039	1.1039	1.1039
H3	1.1039	2.1998		1.7825	1.7825	3.1192	2.5598	2.5598
H4	1.1039	2.1998	1.7825		1.7825	2.5598	2.5598	3.1192
H5	1.1039	2.1998	1.7825	1.7825		2.5598	3.1192	2.5598
H6	2.1998	1.1039	3.1192	2.5598	2.5598		1.7825	1.7825
H7	2.1998	1.1039	2.5598	2.5598	3.1192	1.7825		1.7825
H8	2.1998	1.1039	2.5598	3.1192	2.5598	1.7825	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.216	C1	C2	H7	111.216
C1	C2	H8	111.216	C2	C1	H3	111.216
C2	C1	H4	111.216	C2	C1	H5	111.216
H3	C1	H4	107.671	H3	C1	H5	107.671
H4	C1	H5	107.671	H6	C2	H7	107.671
H6	C2	H8	107.671	H7	C2	H8	107.671

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3PW91/CEP-31G*

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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Number	Element	Mulliken
1	C	-0.431
2	C	-0.431
3	H	0.144
4	H	0.144
5	H	0.144
6	H	0.144
7	H	0.144
8	H	0.144

<r²>	28.507
(<r²>)^1/2	5.339

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3PW91/CEP-31G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)