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	hartrees
Energy at 0K	-79.864772
Energy at 298.15K	-79.870663
HF Energy	-79.864772
Nuclear repulsion energy	42.259919

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	3026	3026	0.00	356.96	0.00	0.01
2	A_1g	1421	1421	0.00	0.01	0.04	0.08
3	A_1g	994	994	0.00	12.21	0.19	0.31
4	A_1u	302	302	0.00	0.00	0.00	0.00
5	A_2u	3027	3027	60.05	0.00	0.00	0.00
6	A_2u	1412	1412	0.86	0.00	0.00	0.00
7	E_g	3069	3069	0.00	127.60	0.75	0.86
7	E_g	3069	3069	0.00	127.49	0.75	0.86
8	E_g	1502	1502	0.00	8.52	0.75	0.86
8	E_g	1502	1502	0.00	8.50	0.75	0.86
9	E_g	1222	1222	0.00	0.08	0.75	0.86
9	E_g	1222	1222	0.00	0.09	0.75	0.86
10	E_u	3094	3094	64.44	0.00	0.00	0.00
10	E_u	3094	3094	64.44	0.00	0.00	0.00
11	E_u	1505	1505	8.78	0.00	0.00	0.00
11	E_u	1505	1505	8.78	0.00	0.00	0.00
12	E_u	826	826	3.53	0.00	0.00	0.00
12	E_u	826	826	3.53	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.016	1.161
H4	-0.880	-0.508	1.161
H5	0.880	-0.508	1.161
H6	0.000	-1.016	-1.161
H7	-0.880	0.508	-1.161
H8	0.880	0.508	-1.161

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5274	1.0909	1.0909	1.0909	2.1763	2.1763	2.1763
C2	1.5274		2.1763	2.1763	2.1763	1.0909	1.0909	1.0909
H3	1.0909	2.1763		1.7599	1.7599	3.0854	2.5343	2.5343
H4	1.0909	2.1763	1.7599		1.7599	2.5343	2.5343	3.0854
H5	1.0909	2.1763	1.7599	1.7599		2.5343	3.0854	2.5343
H6	2.1763	1.0909	3.0854	2.5343	2.5343		1.7599	1.7599
H7	2.1763	1.0909	2.5343	2.5343	3.0854	1.7599		1.7599
H8	2.1763	1.0909	2.5343	3.0854	2.5343	1.7599	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.347	C1	C2	H7	111.347
C1	C2	H8	111.347	C2	C1	H3	111.347
C2	C1	H4	111.347	C2	C1	H5	111.347
H3	C1	H4	107.532	H3	C1	H5	107.532
H4	C1	H5	107.532	H6	C2	H7	107.532
H6	C2	H8	107.532	H7	C2	H8	107.532

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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	-0.725
2	C	-0.725
3	H	0.242
4	H	0.242
5	H	0.242
6	H	0.242
7	H	0.242
8	H	0.242

<r²>	30.818
(<r²>)^1/2	5.551

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)