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	hartrees
Energy at 0K	-229.961071
Energy at 298.15K	-229.968104
HF Energy	-229.961071
Nuclear repulsion energy	129.581851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3659	3599	0.00
2	A_g	2918	2870	0.00
3	A_g	1506	1481	0.00
4	A_g	1461	1437	0.00
5	A_g	1278	1256	0.00
6	A_g	1072	1054	0.00
7	A_g	975	959	0.00
8	A_g	470	462	0.00
9	A_u	2970	2921	134.73
10	A_u	1192	1172	0.88
11	A_u	819	806	2.62
12	A_u	248	244	240.05
13	A_u	119	117	26.44
14	B_g	2941	2892	0.00
15	B_g	1273	1252	0.00
16	B_g	1137	1118	0.00
17	B_g	238	234	0.00
18	B_u	3660	3600	25.00
19	B_u	2924	2875	123.29
20	B_u	1517	1492	7.31
21	B_u	1387	1364	10.71
22	B_u	1178	1159	80.32
23	B_u	1060	1043	212.90
24	B_u	285	280	19.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.438	0.623	0.000
C2	-0.438	-0.623	0.000
O3	0.438	-1.748	0.000
O4	-0.438	1.748	0.000
H5	-0.122	-2.547	0.000
H6	0.122	2.547	0.000
H7	-1.093	-0.597	0.896
H8	-1.093	-0.597	-0.896
H9	1.093	0.597	0.896
H10	1.093	0.597	-0.896

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5237	2.3715	1.4267	3.2193	1.9499	2.1535	2.1535	1.1103	1.1103
C2	1.5237		1.4267	2.3715	1.9499	3.2193	1.1103	1.1103	2.1535	2.1535
O3	2.3715	1.4267		3.6052	0.9756	4.3072	2.1157	2.1157	2.5946	2.5946
O4	1.4267	2.3715	3.6052		4.3072	0.9756	2.5946	2.5946	2.1157	2.1157
H5	3.2193	1.9499	0.9756	4.3072		5.1000	2.3560	2.3560	3.4876	3.4876
H6	1.9499	3.2193	4.3072	0.9756	5.1000		3.4876	3.4876	2.3560	2.3560
H7	2.1535	1.1103	2.1157	2.5946	2.3560	3.4876		1.7922	2.4914	3.0691
H8	2.1535	1.1103	2.1157	2.5946	2.3560	3.4876	1.7922		3.0691	2.4914
H9	1.1103	2.1535	2.5946	2.1157	3.4876	2.3560	2.4914	3.0691		1.7922
H10	1.1103	2.1535	2.5946	2.1157	3.4876	2.3560	3.0691	2.4914	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.942	C1	C2	H7	108.669
C1	C2	H8	108.669	C1	O4	H6	107.018
C2	C1	O4	106.942	C2	C1	H9	108.669
C2	C1	H10	108.669	C2	O3	H5	107.018
O3	C2	H7	112.415	O3	C2	H8	112.415
O4	C1	H9	112.415	O4	C1	H10	112.415
H7	C2	H8	107.624	H9	C1	H10	107.624

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.090
2	C	-0.090
3	O	-0.588
4	O	-0.588
5	H	0.392
6	H	0.392
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143

	x	y	z
x	4.395	0.085	0.000
y	0.085	5.381	0.000
z	0.000	0.000	3.823

<r²>	95.897
(<r²>)^1/2	9.793

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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