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	hartrees
Energy at 0K	-14.898630
Energy at 298.15K	-14.904473
HF Energy	-14.898630
Nuclear repulsion energy	26.283954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2960	2960	0.00
2	A_1g	1384	1384	0.00
3	A_1g	983	983	0.00
4	A_1u	300	300	0.00
5	A_2u	2960	2960	71.93
6	A_2u	1358	1358	2.07
7	E_g	3023	3023	0.00
7	E_g	3023	3023	0.00
8	E_g	1467	1467	0.00
8	E_g	1467	1467	0.00
9	E_g	1173	1173	0.00
9	E_g	1173	1173	0.00
10	E_u	3049	3049	83.31
10	E_u	3049	3049	83.33
11	E_u	1471	1471	13.06
11	E_u	1471	1471	13.06
12	E_u	792	792	5.18
12	E_u	792	792	5.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.029	1.174
H4	-0.891	-0.514	1.174
H5	0.891	-0.514	1.174
H6	0.000	-1.029	-1.174
H7	-0.891	0.514	-1.174
H8	0.891	0.514	-1.174

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5423	1.1049	1.1049	1.1049	2.2006	2.2006	2.2006
C2	1.5423		2.2006	2.2006	2.2006	1.1049	1.1049	1.1049
H3	1.1049	2.2006		1.7820	1.7820	3.1222	2.5637	2.5637
H4	1.1049	2.2006	1.7820		1.7820	2.5637	2.5637	3.1222
H5	1.1049	2.2006	1.7820	1.7820		2.5637	3.1222	2.5637
H6	2.2006	1.1049	3.1222	2.5637	2.5637		1.7820	1.7820
H7	2.2006	1.1049	2.5637	2.5637	3.1222	1.7820		1.7820
H8	2.2006	1.1049	2.5637	3.1222	2.5637	1.7820	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.391	C1	C2	H7	111.391
C1	C2	H8	111.391	C2	C1	H3	111.391
C2	C1	H4	111.391	C2	C1	H5	111.391
H3	C1	H4	107.486	H3	C1	H5	107.486
H4	C1	H5	107.486	H6	C2	H7	107.486
H6	C2	H8	107.486	H7	C2	H8	107.486

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	-0.520
2	C	-0.520
3	H	0.173
4	H	0.173
5	H	0.173
6	H	0.173
7	H	0.173
8	H	0.173

<r²>	28.863
(<r²>)^1/2	5.372

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)