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	hartrees
Energy at 0K	-614.735925
Energy at 298.15K	-614.741758
HF Energy	-614.735925
Nuclear repulsion energy	158.673019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3703	39.40
2	A'	3093	2990	15.37
3	A'	3000	2900	37.05
4	A'	1530	1479	2.15
5	A'	1496	1447	3.45
6	A'	1452	1403	2.30
7	A'	1298	1255	0.75
8	A'	1231	1190	49.86
9	A'	1054	1019	87.61
10	A'	1017	983	17.89
11	A'	754	729	67.20
12	A'	384	372	1.73
13	A'	246	238	8.95
14	A"	3152	3047	7.44
15	A"	3035	2934	34.29
16	A"	1305	1261	0.06
17	A"	1205	1165	0.54
18	A"	1058	1023	2.19
19	A"	804	778	0.17
20	A"	201	194	107.49
21	A"	120	116	18.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.977	-0.548	0.000
C2	0.000	0.610	0.000
Cl3	-1.698	-0.005	0.000
O4	2.276	0.034	0.000
H5	0.813	-1.168	0.887
H6	0.813	-1.168	-0.887
H7	0.121	1.224	0.887
H8	0.121	1.224	-0.887
H9	2.932	-0.669	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5157	2.7304	1.4233	1.0943	1.0943	2.1594	2.1594	1.9580
C2	1.5157		1.8063	2.3482	2.1468	2.1468	1.0858	1.0858	3.1987
Cl3	2.7304	1.8063		3.9749	2.9059	2.9059	2.3679	2.3679	4.6775
O4	1.4233	2.3482	3.9749		2.0912	2.0912	2.6175	2.6175	0.9611
H5	1.0943	2.1468	2.9059	2.0912		1.7734	2.4903	3.0576	2.3507
H6	1.0943	2.1468	2.9059	2.0912	1.7734		3.0576	2.4903	2.3507
H7	2.1594	1.0858	2.3679	2.6175	2.4903	3.0576		1.7746	3.5035
H8	2.1594	1.0858	2.3679	2.6175	3.0576	2.4903	1.7746		3.5035
H9	1.9580	3.1987	4.6775	0.9611	2.3507	2.3507	3.5035	3.5035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.247	C1	C2	H7	111.134
C1	C2	H8	111.134	C1	O4	H9	108.858
C2	C1	O4	106.019	C2	C1	H5	109.616
C2	C1	H6	109.616	Cl3	C2	H7	107.281
Cl3	C2	H8	107.281	O4	C1	H5	111.658
O4	C1	H6	111.658	H5	C1	H6	108.245
H7	C2	H8	109.614

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.037
2	C	-0.108
3	Cl	-0.182
4	O	-0.342
5	H	0.070
6	H	0.070
7	H	0.127
8	H	0.127
9	H	0.201

	x	y	z	Total
	1.773	-0.956	0.000	2.014
CHELPG
AIM
ESP

	x	y	z
x	7.884	0.124	0.000
y	0.124	5.515	0.000
z	0.000	0.000	4.857

<r²>	139.141
(<r²>)^1/2	11.796

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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