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	hartrees
Energy at 0K	-611.176838
Energy at 298.15K	-611.182554
HF Energy	-611.176838
Nuclear repulsion energy	155.001199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3336	0.29
2	A'	3075	3047	6.99
3	A'	2932	2905	32.17
4	A'	1541	1527	2.30
5	A'	1489	1476	5.69
6	A'	1426	1413	0.76
7	A'	1264	1253	2.38
8	A'	1212	1201	40.82
9	A'	1006	997	1.46
10	A'	963	955	69.08
11	A'	688	682	74.48
12	A'	357	354	2.14
13	A'	231	229	13.38
14	A"	3152	3124	4.64
15	A"	2968	2941	49.80
16	A"	1294	1282	0.75
17	A"	1157	1146	0.05
18	A"	1010	1001	1.95
19	A"	811	803	0.83
20	A"	218	216	130.52
21	A"	111	110	26.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.022	-0.498	0.000
C2	0.000	0.636	0.000
Cl3	-1.734	-0.134	0.000
O4	2.306	0.213	0.000
H5	0.864	-1.127	0.900
H6	0.864	-1.127	-0.900
H7	0.072	1.248	0.907
H8	0.072	1.248	-0.907
H9	3.025	-0.491	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5265	2.7798	1.4673	1.1090	1.1090	2.1849	2.1849	2.0028
C2	1.5265		1.8971	2.3442	2.1594	2.1594	1.0967	1.0967	3.2279
Cl3	2.7798	1.8971		4.0545	2.9230	2.9230	2.4480	2.4480	4.7721
O4	1.4673	2.3442	4.0545		2.1640	2.1640	2.6239	2.6239	1.0062
H5	1.1090	2.1594	2.9230	2.1640		1.7993	2.5033	3.0873	2.4255
H6	1.1090	2.1594	2.9230	2.1640	1.7993		3.0873	2.5033	2.4255
H7	2.1849	1.0967	2.4480	2.6239	2.5033	3.0873		1.8145	3.5450
H8	2.1849	1.0967	2.4480	2.6239	3.0873	2.5033	1.8145		3.5450
H9	2.0028	3.2279	4.7721	1.0062	2.4255	2.4255	3.5450	3.5450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	108.092	C1	C2	H7	111.752
C1	C2	H8	111.752	C1	O4	H9	106.642
C2	C1	O4	103.062	C2	C1	H5	109.015
C2	C1	H6	109.015	Cl3	C2	H7	106.636
Cl3	C2	H8	106.636	O4	C1	H5	113.538
O4	C1	H6	113.538	H5	C1	H6	108.431
H7	C2	H8	111.637

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

using model chemistry: PBEPBE/3-21G

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	-0.187
2	C	-0.566
3	Cl	-0.048
4	O	-0.515
5	H	0.209
6	H	0.209
7	H	0.277
8	H	0.277
9	H	0.344

	x	y	z	Total
	2.447	-0.831	0.000	2.584
CHELPG
AIM
ESP

	x	y	z
x	7.096	0.496	0.000
y	0.496	4.168	0.000
z	0.000	0.000	3.440

<r²>	143.855
(<r²>)^1/2	11.994

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

using model chemistry: PBEPBE/3-21G

States and conformations

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