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	hartrees
Energy at 0K	-230.179564
Energy at 298.15K	-230.186653
Nuclear repulsion energy	130.691059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3881	3731	0.00
2	A_g	2986	2871	0.00
3	A_g	1520	1462	0.00
4	A_g	1489	1432	0.00
5	A_g	1295	1245	0.00
6	A_g	1115	1072	0.00
7	A_g	996	957	0.00
8	A_g	482	463	0.00
9	A_u	3043	2925	112.97
10	A_u	1223	1176	2.06
11	A_u	828	796	2.15
12	A_u	243	234	219.15
13	A_u	120	115	23.30
14	B_g	3014	2897	0.00
15	B_g	1298	1248	0.00
16	B_g	1164	1119	0.00
17	B_g	233	224	0.00
18	B_u	3882	3732	61.55
19	B_u	2992	2877	110.70
20	B_u	1531	1472	5.45
21	B_u	1416	1361	15.44
22	B_u	1198	1152	70.20
23	B_u	1103	1061	226.18
24	B_u	287	276	17.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.759	0.000
C2	0.000	-0.759	0.000
O3	1.348	-1.179	0.000
O4	-1.348	1.179	0.000
H5	1.359	-2.138	0.000
H6	-1.359	2.138	0.000
H7	-0.546	-1.113	0.888
H8	-0.546	-1.113	-0.888
H9	0.546	1.113	0.888
H10	0.546	1.113	-0.888

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5173	2.3601	1.4116	3.1994	1.9361	2.1424	2.1424	1.1011	1.1011
C2	1.5173		1.4116	2.3601	1.9361	3.1994	1.1011	1.1011	2.1424	2.1424
O3	2.3601	1.4116		3.5810	0.9590	4.2808	2.0927	2.0927	2.5853	2.5853
O4	1.4116	2.3601	3.5810		4.2808	0.9590	2.5853	2.5853	2.0927	2.0927
H5	3.1994	1.9361	0.9590	4.2808		5.0662	2.3383	2.3383	3.4666	3.4666
H6	1.9361	3.1994	4.2808	0.9590	5.0662		3.4666	3.4666	2.3383	2.3383
H7	2.1424	1.1011	2.0927	2.5853	2.3383	3.4666		1.7758	2.4798	3.0500
H8	2.1424	1.1011	2.0927	2.5853	2.3383	3.4666	1.7758		3.0500	2.4798
H9	1.1011	2.1424	2.5853	2.0927	3.4666	2.3383	2.4798	3.0500		1.7758
H10	1.1011	2.1424	2.5853	2.0927	3.4666	2.3383	3.0500	2.4798	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.323	C1	C2	H7	108.777
C1	C2	H8	108.777	C1	O4	H6	107.988
C2	C1	O4	107.323	C2	C1	H9	108.777
C2	C1	H10	108.777	C2	O3	H5	107.988
O3	C2	H7	112.196	O3	C2	H8	112.196
O4	C1	H9	112.196	O4	C1	H10	112.196
H7	C2	H8	107.489	H9	C1	H10	107.489

All results from a given calculation for C₂H₆O₂ (1,2-Ethanediol)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.096
2	C	-0.096
3	O	-0.447
4	O	-0.447
5	H	0.307
6	H	0.307
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118

	x	y	z
x	4.724	-0.429	0.000
y	-0.429	5.192	0.000
z	0.000	0.000	4.051

<r²>	94.635
(<r²>)^1/2	9.728

All results from a given calculation for C2H6O2 (1,2-Ethanediol)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₆O₂ (1,2-Ethanediol)