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	hartrees
Energy at 0K	-79.706759
Energy at 298.15K	-79.712605
HF Energy	-79.706759
Nuclear repulsion energy	41.886592

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	2969	2969	0.00	382.23	0.00	0.00
2	A_1g	1351	1351	0.00	0.12	0.30	0.47
3	A_1g	999	999	0.00	11.00	0.16	0.28
4	A_1u	298	298	0.00	0.00	0.00	0.00
5	A_2u	2971	2971	63.31	0.00	0.00	0.00
6	A_2u	1325	1325	1.03	0.00	0.00	0.00
7	E_g	3033	3033	0.00	134.66	0.75	0.86
7	E_g	3033	3033	0.00	134.72	0.75	0.86
8	E_g	1426	1426	0.00	9.04	0.75	0.86
8	E_g	1426	1426	0.00	9.04	0.75	0.86
9	E_g	1161	1161	0.00	0.13	0.75	0.86
9	E_g	1161	1161	0.00	0.13	0.75	0.86
10	E_u	3056	3056	61.37	0.00	0.00	0.00
10	E_u	3056	3056	61.37	0.00	0.00	0.00
11	E_u	1427	1427	9.16	0.00	0.00	0.00
11	E_u	1427	1427	9.16	0.00	0.00	0.00
12	E_u	788	788	4.30	0.00	0.00	0.00
12	E_u	788	788	4.30	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
C2	0.000	0.000	-0.766
H3	0.000	1.030	1.170
H4	-0.892	-0.515	1.170
H5	0.892	-0.515	1.170
H6	0.000	-1.030	-1.170
H7	-0.892	0.515	-1.170
H8	0.892	0.515	-1.170

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5316	1.1059	1.1059	1.1059	2.1921	2.1921	2.1921
C2	1.5316		2.1921	2.1921	2.1921	1.1059	1.1059	1.1059
H3	1.1059	2.1921		1.7833	1.7833	3.1163	2.5556	2.5556
H4	1.1059	2.1921	1.7833		1.7833	2.5556	2.5556	3.1163
H5	1.1059	2.1921	1.7833	1.7833		2.5556	3.1163	2.5556
H6	2.1921	1.1059	3.1163	2.5556	2.5556		1.7833	1.7833
H7	2.1921	1.1059	2.5556	2.5556	3.1163	1.7833		1.7833
H8	2.1921	1.1059	2.5556	3.1163	2.5556	1.7833	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.410	C1	C2	H7	111.410
C1	C2	H8	111.410	C2	C1	H3	111.410
C2	C1	H4	111.410	C2	C1	H5	111.410
H3	C1	H4	107.464	H3	C1	H5	107.464
H4	C1	H5	107.464	H6	C2	H7	107.464
H6	C2	H8	107.464	H7	C2	H8	107.464

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBE/daug-cc-pVDZ

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	0.886
2	C	0.886
3	H	-0.295
4	H	-0.295
5	H	-0.295
6	H	-0.295
7	H	-0.295
8	H	-0.295

<r²>	31.208
(<r²>)^1/2	5.586

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)