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	hartrees
Energy at 0K	-79.794750
Energy at 298.15K	-79.800633
HF Energy	-79.794750
Nuclear repulsion energy	42.048502

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	2975	2975	0.00	247.44	0.01	0.01
2	A_1g	1408	1408	0.00	4.13	0.74	0.85
3	A_1g	984	984	0.00	9.00	0.28	0.44
4	A_1u	306	306	0.00	0.00	0.00	0.00
5	A_2u	2975	2975	82.91	0.00	0.00	0.00
6	A_2u	1392	1392	1.45	0.00	0.00	0.00
7	E_g	3024	3024	0.00	156.43	0.75	0.86
7	E_g	3024	3024	0.00	156.44	0.75	0.86
8	E_g	1495	1495	0.00	27.62	0.75	0.86
8	E_g	1495	1495	0.00	27.62	0.75	0.86
9	E_g	1203	1203	0.00	0.90	0.75	0.86
9	E_g	1203	1203	0.00	0.90	0.75	0.86
10	E_u	3051	3051	100.27	0.00	0.00	0.00
10	E_u	3051	3051	100.27	0.00	0.00	0.00
11	E_u	1498	1498	11.27	0.00	0.00	0.00
11	E_u	1498	1498	11.27	0.00	0.00	0.00
12	E_u	818	818	4.65	0.00	0.00	0.00
12	E_u	818	818	4.65	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	1.022	1.167
H4	-0.885	-0.511	1.167
H5	0.885	-0.511	1.167
H6	0.000	-1.022	-1.167
H7	-0.885	0.511	-1.167
H8	0.885	0.511	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5321	1.0979	1.0979	1.0979	2.1869	2.1869	2.1869
C2	1.5321		2.1869	2.1869	2.1869	1.0979	1.0979	1.0979
H3	1.0979	2.1869		1.7700	1.7700	3.1029	2.5486	2.5486
H4	1.0979	2.1869	1.7700		1.7700	2.5486	2.5486	3.1029
H5	1.0979	2.1869	1.7700	1.7700		2.5486	3.1029	2.5486
H6	2.1869	1.0979	3.1029	2.5486	2.5486		1.7700	1.7700
H7	2.1869	1.0979	2.5486	2.5486	3.1029	1.7700		1.7700
H8	2.1869	1.0979	2.5486	3.1029	2.5486	1.7700	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.440	C1	C2	H7	111.440
C1	C2	H8	111.440	C2	C1	H3	111.440
C2	C1	H4	111.440	C2	C1	H5	111.440
H3	C1	H4	107.432	H3	C1	H5	107.432
H4	C1	H5	107.432	H6	C2	H7	107.432
H6	C2	H8	107.432	H7	C2	H8	107.432

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B97D3/6-311G*

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	-0.600
2	C	-0.600
3	H	0.200
4	H	0.200
5	H	0.200
6	H	0.200
7	H	0.200
8	H	0.200

<r²>	30.970
(<r²>)^1/2	5.565

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)