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	hartrees
Energy at 0K	-14.882224
Energy at 298.15K	-14.888097
HF Energy	-14.882224
Nuclear repulsion energy	26.238962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2937	2937	0.00
2	A_1g	1395	1395	0.00
3	A_1g	998	998	0.00
4	A_1u	292	292	0.00
5	A_2u	2931	2931	83.72
6	A_2u	1386	1386	7.53
7	E_g	3012	3012	0.00
7	E_g	3012	3012	0.00
8	E_g	1483	1483	0.00
8	E_g	1483	1483	0.00
9	E_g	1189	1189	0.00
9	E_g	1189	1189	0.00
10	E_u	3042	3042	98.34
10	E_u	3042	3042	98.35
11	E_u	1487	1487	16.74
11	E_u	1487	1487	16.74
12	E_u	810	810	7.66
12	E_u	810	810	7.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
C2	0.000	0.000	-0.774
H3	0.000	1.030	1.175
H4	-0.892	-0.515	1.175
H5	0.892	-0.515	1.175
H6	0.000	-1.030	-1.175
H7	-0.892	0.515	-1.175
H8	0.892	0.515	-1.175

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5480	1.1058	1.1058	1.1058	2.2050	2.2050	2.2050
C2	1.5480		2.2050	2.2050	2.2050	1.1058	1.1058	1.1058
H3	1.1058	2.2050		1.7846	1.7846	3.1262	2.5668	2.5668
H4	1.1058	2.2050	1.7846		1.7846	2.5668	2.5668	3.1262
H5	1.1058	2.2050	1.7846	1.7846		2.5668	3.1262	2.5668
H6	2.2050	1.1058	3.1262	2.5668	2.5668		1.7846	1.7846
H7	2.2050	1.1058	2.5668	2.5668	3.1262	1.7846		1.7846
H8	2.2050	1.1058	2.5668	3.1262	2.5668	1.7846	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.288	C1	C2	H7	111.288
C1	C2	H8	111.288	C2	C1	H3	111.288
C2	C1	H4	111.288	C2	C1	H5	111.288
H3	C1	H4	107.595	H3	C1	H5	107.595
H4	C1	H5	107.595	H6	C2	H7	107.595
H6	C2	H8	107.595	H7	C2	H8	107.595

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBEultrafine/CEP-121G

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	-0.486
2	C	-0.486
3	H	0.162
4	H	0.162
5	H	0.162
6	H	0.162
7	H	0.162
8	H	0.162

<r²>	28.931
(<r²>)^1/2	5.379

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBEultrafine/CEP-121G

States and conformations

All results from a given calculation for C₂H₆ (Ethane)