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	hartrees
Energy at 0K	-79.814652
Energy at 298.15K	-79.820558
HF Energy	-79.814652
Nuclear repulsion energy	42.181002

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	3055	3055	0.00	354.85	0.00	0.01
2	A_1g	1408	1408	0.00	0.01	0.68	0.81
3	A_1g	1031	1031	0.00	11.94	0.17	0.29
4	A_1u	310	310	0.00	0.00	0.00	0.00
5	A_2u	3054	3054	62.34	0.00	0.00	0.00
6	A_2u	1377	1377	1.53	0.00	0.00	0.00
7	E_g	3120	3120	0.00	124.38	0.75	0.86
7	E_g	3120	3120	0.00	124.71	0.75	0.86
8	E_g	1480	1480	0.00	8.71	0.75	0.86
8	E_g	1480	1480	0.00	8.69	0.75	0.86
9	E_g	1206	1206	0.00	0.07	0.75	0.86
9	E_g	1206	1206	0.00	0.07	0.75	0.86
10	E_u	3144	3144	63.97	0.00	0.00	0.00
10	E_u	3144	3144	63.97	0.00	0.00	0.00
11	E_u	1480	1480	9.70	0.00	0.00	0.00
11	E_u	1480	1480	9.71	0.00	0.00	0.00
12	E_u	816	816	4.17	0.00	0.00	0.00
12	E_u	816	816	4.17	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.022	1.161
H4	-0.885	-0.511	1.161
H5	0.885	-0.511	1.161
H6	0.000	-1.022	-1.161
H7	-0.885	0.511	-1.161
H8	0.885	0.511	-1.161

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5226	1.0973	1.0973	1.0973	2.1771	2.1771	2.1771
C2	1.5226		2.1771	2.1771	2.1771	1.0973	1.0973	1.0973
H3	1.0973	2.1771		1.7700	1.7700	3.0935	2.5371	2.5371
H4	1.0973	2.1771	1.7700		1.7700	2.5371	2.5371	3.0935
H5	1.0973	2.1771	1.7700	1.7700		2.5371	3.0935	2.5371
H6	2.1771	1.0973	3.0935	2.5371	2.5371		1.7700	1.7700
H7	2.1771	1.0973	2.5371	2.5371	3.0935	1.7700		1.7700
H8	2.1771	1.0973	2.5371	3.0935	2.5371	1.7700	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.365	C1	C2	H7	111.365
C1	C2	H8	111.365	C2	C1	H3	111.365
C2	C1	H4	111.365	C2	C1	H5	111.365
H3	C1	H4	107.513	H3	C1	H5	107.513
H4	C1	H5	107.513	H6	C2	H7	107.513
H6	C2	H8	107.513	H7	C2	H8	107.513

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: mPW1PW91/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	0.653
2	C	0.653
3	H	-0.218
4	H	-0.218
5	H	-0.218
6	H	-0.218
7	H	-0.218
8	H	-0.218

<r²>	30.752
(<r²>)^1/2	5.545

All results from a given calculation for C2H6 (Ethane)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)