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	hartrees
Energy at 0K	-207.412796
Energy at 298.15K	-207.418800
Nuclear repulsion energy	153.616665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3131	24.78
2	A	3224	3099	10.55
3	A	3194	3070	6.52
4	A	3146	3024	19.22
5	A	3139	3017	14.08
6	A	1526	1467	3.00
7	A	1505	1447	10.10
8	A	1437	1381	1.09
9	A	1309	1258	19.59
10	A	1268	1219	0.04
11	A	1221	1173	1.76
12	A	1167	1121	9.10
13	A	1142	1098	4.03
14	A	1077	1035	2.25
15	A	1050	1009	1.33
16	A	953	916	13.58
17	A	902	867	3.33
18	A	797	766	33.33
19	A	750	720	9.21
20	A	677	651	60.15
21	A	404	388	0.23
22	A	350	336	4.38
23	A	201	194	18.55
24	A	87	83	10.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.931	-0.625	-0.254
Cl2	-2.421	0.500	0.067
C3	0.265	-0.081	0.482
C4	1.215	0.855	-0.182
O5	1.581	-0.598	-0.038
H6	-0.782	-0.634	-1.334
H7	-1.233	-1.609	0.106
H8	0.193	-0.071	1.567
H9	1.021	1.173	-1.204
H10	1.805	1.536	0.426

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8939	1.5052	2.6074	2.5219	1.0905	1.0908	2.2102	2.8193	3.5520
Cl2	1.8939		2.7790	3.6613	4.1514	2.4358	2.4206	3.0674	3.7304	4.3661
C3	1.5052	2.7790		1.4896	1.5066	2.1671	2.1724	1.0878	2.2335	2.2340
C4	2.6074	3.6613	1.4896		1.5053	2.7440	3.4853	2.2268	1.0882	1.0871
O5	2.5219	4.1514	1.5066	1.5053		2.6955	2.9945	2.1865	2.1938	2.1948
H6	1.0905	2.4358	2.1671	2.7440	2.6955		1.7968	3.1116	2.5563	3.8075
H7	1.0908	2.4206	2.1724	3.4853	2.9945	1.7968		2.5564	3.8136	4.3847
H8	2.2102	3.0674	1.0878	2.2268	2.1865	3.1116	2.5564		3.1485	2.5458
H9	2.8193	3.7304	2.2335	1.0882	2.1938	2.5563	3.8136	3.1485		1.8449
H10	3.5520	4.3661	2.2340	1.0871	2.1948	3.8075	4.3847	2.5458	1.8449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.061	C1	C3	O5	113.715
C1	C3	H8	116.005	Cl2	C1	C3	109.152
Cl2	C1	H6	106.270	Cl2	C1	H7	105.189
C3	C1	H6	112.217	C3	C1	H7	112.636
C3	C4	O5	60.403	C3	C4	H9	119.278
C3	C4	H10	119.405	C3	O5	C4	59.284
C4	C3	O5	60.313	C4	C3	H8	118.700
O5	C3	H8	113.891	O5	C4	H9	114.578
O5	C4	H10	114.736	H6	C1	H7	110.917
H9	C4	H10	116.015

All results from a given calculation for C₃H₅ClO (Oxirane, (chloromethyl)-)

using model chemistry: B3LYP/LANL2DZ

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	-0.555
2	Cl	-0.088
3	C	0.075
4	C	-0.305
5	O	-0.336
6	H	0.257
7	H	0.270
8	H	0.243
9	H	0.217
10	H	0.223

	x	y	z	Total
	0.340	0.633	-0.019	0.718
CHELPG
AIM
ESP

	x	y	z
x	7.746	-0.566	-0.559
y	-0.566	5.622	-0.044
z	-0.559	-0.044	4.512

<r²>	131.609
(<r²>)^1/2	11.472

All results from a given calculation for C3H5ClO (Oxirane, (chloromethyl)-)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₃H₅ClO (Oxirane, (chloromethyl)-)