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	hartrees
Energy at 0K	-652.639644
Energy at 298.15K	-652.645879
HF Energy	-652.639644
Nuclear repulsion energy	215.276975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3079	18.05
2	A	3198	3046	4.80
3	A	3166	3015	10.46
4	A	3135	2985	19.91
5	A	3127	2978	10.29
6	A	1552	1478	5.39
7	A	1495	1423	9.75
8	A	1460	1390	1.74
9	A	1333	1270	32.17
10	A	1301	1239	2.22
11	A	1230	1171	4.96
12	A	1186	1129	1.61
13	A	1172	1116	0.65
14	A	1129	1075	6.41
15	A	1083	1032	0.18
16	A	1007	959	37.36
17	A	916	872	21.64
18	A	892	849	3.37
19	A	839	799	17.48
20	A	779	742	59.90
21	A	417	397	0.54
22	A	381	363	3.74
23	A	217	206	13.23
24	A	91	87	8.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.399	0.680	0.302
Cl2	-1.910	-0.217	-0.046
C3	0.755	0.056	-0.440
C4	1.724	-0.806	0.231
O5	2.040	0.550	-0.075
H6	-0.234	0.661	1.381
H7	-0.546	1.718	-0.005
H8	0.595	-0.071	-1.509
H9	1.593	-1.037	1.288
H10	2.269	-1.561	-0.333

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7920	1.5071	2.5929	2.4713	1.0909	1.0920	2.1982	2.8090	3.5425
Cl2	1.7920		2.7082	3.6925	4.0243	2.3699	2.3684	2.9049	3.8376	4.4000
C3	1.5071	2.7082		1.4607	1.4240	2.1578	2.1541	1.0886	2.2098	2.2186
C4	2.5929	3.6925	1.4607		1.4262	2.7032	3.4027	2.2010	1.0897	1.0888
O5	2.4713	4.0243	1.4240	1.4262		2.7020	2.8375	2.1282	2.1396	2.1397
H6	1.0909	2.3699	2.1578	2.7032	2.7020		1.7705	3.0936	2.4959	3.7603
H7	1.0920	2.3684	2.1541	3.4027	2.8375	1.7705		2.6000	3.7197	4.3340
H8	2.1982	2.9049	1.0886	2.2010	2.1282	3.0936	2.6000		3.1231	2.5316
H9	2.8090	3.8376	2.2098	1.0897	2.1396	2.4959	3.7197	3.1231		1.8329
H10	3.5425	4.4000	2.2186	1.0888	2.1397	3.7603	4.3340	2.5316	1.8329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.769	C1	C3	O5	114.915
C1	C3	H8	114.787	Cl2	C1	C3	110.047
Cl2	C1	H6	108.101	Cl2	C1	H7	107.943
C3	C1	H6	111.298	C3	C1	H7	110.937
C3	C4	O5	59.094	C3	C4	H9	119.388
C3	C4	H10	120.260	C3	O5	C4	61.661
C4	C3	O5	59.245	C4	C3	H8	118.664
O5	C3	H8	115.128	O5	C4	H9	115.869
O5	C4	H10	115.948	H6	C1	H7	108.403
H9	C4	H10	114.571

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

using model chemistry: wB97X-D/6-31+G**

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	-0.439
2	Cl	-0.041
3	C	0.038
4	C	-0.128
5	O	-0.340
6	H	0.206
7	H	0.217
8	H	0.170
9	H	0.156
10	H	0.161

	x	y	z	Total
	0.397	-0.512	0.145	0.664
CHELPG
AIM
ESP

	x	y	z
x	8.541	-0.029	0.320
y	-0.029	6.684	-0.075
z	0.320	-0.075	6.126

<r²>	172.869
(<r²>)^1/2	13.148

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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