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	hartrees
Energy at 0K	-614.659289
Energy at 298.15K	-614.665143
HF Energy	-614.659289
Nuclear repulsion energy	158.171842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3673	33.36
2	A'	3090	2997	15.99
3	A'	2984	2895	42.37
4	A'	1503	1458	1.78
5	A'	1473	1429	4.11
6	A'	1444	1400	2.04
7	A'	1285	1246	3.10
8	A'	1224	1187	53.95
9	A'	1076	1043	85.11
10	A'	1025	994	17.00
11	A'	757	734	69.40
12	A'	384	372	1.38
13	A'	246	238	8.95
14	A"	3157	3062	9.25
15	A"	3022	2931	49.15
16	A"	1288	1249	0.04
17	A"	1189	1154	0.64
18	A"	1041	1009	2.71
19	A"	804	780	0.14
20	A"	218	212	109.38
21	A"	124	120	16.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.988	-0.548	0.000
C2	0.000	0.607	0.000
Cl3	-1.703	-0.011	0.000
O4	2.277	0.048	0.000
H5	0.817	-1.178	0.895
H6	0.817	-1.178	-0.895
H7	0.124	1.230	0.896
H8	0.124	1.230	-0.896
H9	2.934	-0.661	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5205	2.7445	1.4201	1.1074	1.1074	2.1711	2.1711	1.9496
C2	1.5205		1.8119	2.3442	2.1579	2.1579	1.0981	1.0981	3.1968
Cl3	2.7445	1.8119		3.9804	2.9183	2.9183	2.3832	2.3832	4.6830
O4	1.4201	2.3442	3.9804		2.1060	2.1060	2.6144	2.6144	0.9675
H5	1.1074	2.1579	2.9183	2.1060		1.7894	2.5064	3.0802	2.3559
H6	1.1074	2.1579	2.9183	2.1060	1.7894		3.0802	2.5064	2.3559
H7	2.1711	1.0981	2.3832	2.6144	2.5064	3.0802		1.7915	3.5044
H8	2.1711	1.0981	2.3832	2.6144	3.0802	2.5064	1.7915		3.5044
H9	1.9496	3.1968	4.6830	0.9675	2.3559	2.3559	3.5044	3.5044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.586	C1	C2	H7	110.985
C1	C2	H8	110.985	C1	O4	H9	107.974
C2	C1	O4	105.676	C2	C1	H5	109.391
C2	C1	H6	109.391	Cl3	C2	H7	107.412
Cl3	C2	H8	107.412	O4	C1	H5	112.277
O4	C1	H6	112.277	H5	C1	H6	107.782
H7	C2	H8	109.327

All results from a given calculation for CH₂ClCH₂OH (2-Chloroethanol)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	0.147
2	C	-0.051
3	Cl	-0.150
4	O	-0.268
5	H	0.017
6	H	0.017
7	H	0.071
8	H	0.071
9	H	0.146

	x	y	z	Total
	1.875	-0.928	0.000	2.092
CHELPG
AIM
ESP

	x	y	z
x	7.064	0.167	0.000
y	0.167	4.772	0.000
z	0.000	0.000	4.138

<r²>	139.396
(<r²>)^1/2	11.807

All results from a given calculation for CH2ClCH2OH (2-Chloroethanol)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₂ClCH₂OH (2-Chloroethanol)