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	hartrees
Energy at 0K	-652.813787
Energy at 298.15K	-652.819953
Nuclear repulsion energy	214.832110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3072	20.63
2	A	3148	3043	7.44
3	A	3119	3015	8.87
4	A	3090	2987	18.93
5	A	3087	2984	13.82
6	A	1530	1479	2.43
7	A	1490	1441	6.35
8	A	1441	1393	5.27
9	A	1301	1258	22.31
10	A	1274	1232	4.89
11	A	1208	1168	4.18
12	A	1175	1135	1.11
13	A	1156	1118	1.08
14	A	1112	1075	4.42
15	A	1069	1033	0.71
16	A	981	949	30.03
17	A	889	859	2.68
18	A	861	832	24.04
19	A	814	787	16.07
20	A	733	708	57.78
21	A	407	394	0.18
22	A	370	358	3.62
23	A	210	203	11.52
24	A	90	87	6.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.386	-0.727	-0.264
Cl2	-1.898	0.229	0.033
C3	0.772	-0.110	0.464
C4	1.656	0.849	-0.193
O5	2.059	-0.515	-0.010
H6	-0.212	-0.739	-1.335
H7	-0.587	-1.736	0.086
H8	0.677	-0.073	1.545
H9	1.456	1.139	-1.219
H10	2.198	1.574	0.404

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8132	1.5001	2.5804	2.4666	1.0859	1.0867	2.1972	2.7911	3.5234
Cl2	1.8132		2.7255	3.6148	4.0260	2.3771	2.3626	3.0009	3.6943	4.3269
C3	1.5001	2.7255		1.4612	1.4301	2.1456	2.1525	1.0856	2.2059	2.2076
C4	2.5804	3.6148	1.4612		1.4338	2.7052	3.4341	2.1983	1.0850	1.0842
O5	2.4666	4.0260	1.4301	1.4338		2.6388	2.9156	2.1274	2.1357	2.1339
H6	1.0859	2.3771	2.1456	2.7052	2.6388		1.7761	3.0874	2.5154	3.7662
H7	1.0867	2.3626	2.1525	3.4341	2.9156	1.7761		2.5480	3.7614	4.3374
H8	2.1972	3.0009	1.0856	2.1983	2.1274	3.0874	2.5480		3.1179	2.5158
H9	2.7911	3.6943	2.2059	1.0850	2.1357	2.5154	3.7614	3.1179		1.8368
H10	3.5234	4.3269	2.2076	1.0842	2.1339	3.7662	4.3374	2.5158	1.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.229	C1	C3	O5	114.639
C1	C3	H8	115.438	Cl2	C1	C3	110.333
Cl2	C1	H6	107.492	Cl2	C1	H7	106.404
C3	C1	H6	111.123	C3	C1	H7	111.632
C3	C4	O5	59.197	C3	C4	H9	119.340
C3	C4	H10	119.562	C3	O5	C4	61.355
C4	C3	O5	59.448	C4	C3	H8	118.602
O5	C3	H8	114.792	O5	C4	H9	115.273
O5	C4	H10	115.173	H6	C1	H7	109.666
H9	C4	H10	115.728

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

using model chemistry: B3LYP/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	ESP
1	C	-0.113	-0.374
2	Cl	-0.175	-0.145
3	C	0.073	0.155
4	C	-0.030	-0.181
5	O	-0.308	-0.272
6	H	0.125	0.203
7	H	0.133	0.217
8	H	0.111	0.107
9	H	0.087	0.156
10	H	0.096	0.135

	x	y	z	Total
	0.426	0.402	-0.096	0.593
CHELPG
AIM
ESP	0.509	0.309	-0.096	0.603

	x	y	z
x	8.854	0.056	-0.302
y	0.056	6.764	-0.048
z	-0.302	-0.048	6.135

<r²>	173.299
(<r²>)^1/2	13.164

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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