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	hartrees
Energy at 0K	-652.807628
Energy at 298.15K	-652.813792
Nuclear repulsion energy	215.037673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3073	16.60
2	A	3143	3039	5.29
3	A	3115	3013	7.74
4	A	3089	2987	19.07
5	A	3081	2979	10.24
6	A	1529	1478	3.23
7	A	1490	1441	6.69
8	A	1440	1392	5.54
9	A	1302	1259	21.75
10	A	1275	1233	5.60
11	A	1209	1169	4.16
12	A	1177	1138	1.07
13	A	1159	1121	1.26
14	A	1113	1076	4.20
15	A	1070	1035	0.63
16	A	981	949	31.91
17	A	887	858	2.58
18	A	863	834	24.22
19	A	815	788	16.87
20	A	738	713	58.28
21	A	408	394	0.34
22	A	370	358	3.35
23	A	211	204	11.32
24	A	89	86	6.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.722	0.267
Cl2	1.896	0.228	-0.034
C3	-0.770	-0.107	-0.462
C4	-1.661	0.846	0.195
O5	-2.055	-0.518	0.005
H6	0.217	-0.732	1.339
H7	0.587	-1.733	-0.080
H8	-0.672	-0.067	-1.543
H9	-1.470	1.131	1.224
H10	-2.207	1.569	-0.400

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8062	1.5010	2.5821	2.4671	1.0862	1.0870	2.1978	2.7946	3.5260
Cl2	1.8062		2.7203	3.6170	4.0210	2.3720	2.3587	2.9928	3.7053	4.3314
C3	1.5010	2.7203		1.4612	1.4282	2.1466	2.1517	1.0859	2.2066	2.2086
C4	2.5821	3.6170	1.4612		1.4328	2.7060	3.4320	2.1986	1.0848	1.0840
O5	2.4671	4.0210	1.4282	1.4328		2.6433	2.9090	2.1243	2.1330	2.1313
H6	1.0862	2.3720	2.1466	2.7060	2.6433		1.7757	3.0883	2.5158	3.7670
H7	1.0870	2.3587	2.1517	3.4320	2.9090	1.7757		2.5495	3.7598	4.3369
H8	2.1978	2.9928	1.0859	2.1986	2.1243	3.0883	2.5495		3.1197	2.5177
H9	2.7946	3.7053	2.2066	1.0848	2.1330	2.5158	3.7598	3.1197		1.8366
H10	3.5260	4.3314	2.2086	1.0840	2.1313	3.7670	4.3369	2.5177	1.8366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.302	C1	C3	O5	114.729
C1	C3	H8	115.400	Cl2	C1	C3	110.338
Cl2	C1	H6	107.564	Cl2	C1	H7	106.565
C3	C1	H6	111.121	C3	C1	H7	111.483
C3	C4	O5	59.133	C3	C4	H9	119.428
C3	C4	H10	119.666	C3	O5	C4	61.426
C4	C3	O5	59.441	C4	C3	H8	118.612
O5	C3	H8	114.653	O5	C4	H9	115.135
O5	C4	H10	115.042	H6	C1	H7	109.592
H9	C4	H10	115.737

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.382
2	Cl	-0.308
3	C	0.753
4	C	-0.242
5	O	-0.597
6	H	0.166
7	H	0.178
8	H	0.138
9	H	0.143
10	H	0.153

	x	y	z	Total
	-0.369	0.453	0.112	0.594
CHELPG
AIM
ESP

	x	y	z
x	9.640	-0.053	-0.263
y	-0.053	7.521	0.040
z	-0.263	0.040	6.905

<r²>	173.316
(<r²>)^1/2	13.165

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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