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	hartrees
Energy at 0K	-46.854091
Energy at 298.15K	-46.861128
Nuclear repulsion energy	75.996722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3795	3679	0.00
2	A_g	2987	2895	0.00
3	A_g	1527	1480	0.00
4	A_g	1488	1442	0.00
5	A_g	1290	1250	0.00
6	A_g	1068	1036	0.00
7	A_g	977	947	0.00
8	A_g	468	453	0.00
9	A_u	3046	2953	143.38
10	A_u	1219	1182	1.74
11	A_u	831	806	3.60
12	A_u	242	235	264.85
13	A_u	118	114	29.15
14	B_g	3016	2924	0.00
15	B_g	1299	1259	0.00
16	B_g	1152	1116	0.00
17	B_g	226	219	0.00
18	B_u	3796	3680	30.85
19	B_u	2991	2900	141.03
20	B_u	1540	1493	7.11
21	B_u	1406	1363	6.79
22	B_u	1189	1153	133.14
23	B_u	1056	1023	210.18
24	B_u	286	277	22.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	0.000
C2	0.000	-0.765	0.000
O3	1.376	-1.185	0.000
O4	-1.376	1.185	0.000
H5	1.391	-2.154	0.000
H6	-1.391	2.154	0.000
H7	-0.533	-1.127	0.894
H8	-0.533	-1.127	-0.894
H9	0.533	1.127	0.894
H10	0.533	1.127	-0.894

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5308	2.3868	1.4388	3.2332	1.9648	2.1598	2.1598	1.1018	1.1018
C2	1.5308		1.4388	2.3868	1.9648	3.2332	1.1018	1.1018	2.1598	2.1598
O3	2.3868	1.4388		3.6319	0.9691	4.3358	2.1093	2.1093	2.6179	2.6179
O4	1.4388	2.3868	3.6319		4.3358	0.9691	2.6179	2.6179	2.1093	2.1093
H5	3.2332	1.9648	0.9691	4.3358		5.1269	2.3565	2.3565	3.5066	3.5066
H6	1.9648	3.2332	4.3358	0.9691	5.1269		3.5066	3.5066	2.3565	2.3565
H7	2.1598	1.1018	2.1093	2.6179	2.3565	3.5066		1.7874	2.4939	3.0683
H8	2.1598	1.1018	2.1093	2.6179	2.3565	3.5066	1.7874		3.0683	2.4939
H9	1.1018	2.1598	2.6179	2.1093	3.5066	2.3565	2.4939	3.0683		1.7874
H10	1.1018	2.1598	2.6179	2.1093	3.5066	2.3565	3.0683	2.4939	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.938	C1	C2	H7	109.168
C1	C2	H8	109.168	C1	O4	H6	107.772
C2	C1	O4	106.938	C2	C1	H9	109.168
C2	C1	H10	109.168	C2	O3	H5	107.772
O3	C2	H7	111.554	O3	C2	H8	111.554
O4	C1	H9	111.554	O4	C1	H10	111.554
H7	C2	H8	108.410	H9	C1	H10	108.410

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

using model chemistry: B3LYP/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	-0.128
2	C	-0.128
3	O	-0.559
4	O	-0.559
5	H	0.406
6	H	0.406
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140

	x	y	z
x	4.984	-0.391	0.000
y	-0.391	5.416	0.000
z	0.000	0.000	4.209

<r²>	81.554
(<r²>)^1/2	9.031

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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