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	hartrees
Energy at 0K	-652.730175
Energy at 298.15K	-652.736312
Nuclear repulsion energy	213.942810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3083	24.30
2	A	3154	3060	7.36
3	A	3117	3024	10.77
4	A	3087	2995	11.08
5	A	3082	2989	19.55
6	A	1513	1467	3.09
7	A	1464	1420	5.54
8	A	1425	1382	3.43
9	A	1286	1247	20.49
10	A	1255	1218	9.10
11	A	1194	1158	4.77
12	A	1155	1121	1.58
13	A	1136	1102	0.54
14	A	1101	1068	6.65
15	A	1053	1022	0.71
16	A	975	946	27.77
17	A	878	851	4.21
18	A	864	838	20.30
19	A	815	790	14.21
20	A	733	711	59.90
21	A	407	395	0.07
22	A	369	358	3.56
23	A	209	202	11.27
24	A	90	87	6.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.386	-0.732	-0.259
Cl2	-1.903	0.231	0.031
C3	0.778	-0.117	0.471
C4	1.659	0.854	-0.189
O5	2.063	-0.514	-0.023
H6	-0.206	-0.749	-1.342
H7	-0.593	-1.751	0.094
H8	0.688	-0.089	1.565
H9	1.444	1.161	-1.220
H10	2.208	1.583	0.419

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8197	1.5054	2.5894	2.4706	1.0978	1.0985	2.2120	2.8028	3.5421
Cl2	1.8197		2.7390	3.6230	4.0361	2.3928	2.3766	3.0276	3.6923	4.3445
C3	1.5054	2.7390		1.4690	1.4332	2.1576	2.1660	1.0974	2.2225	2.2223
C4	2.5894	3.6230	1.4690		1.4365	2.7166	3.4559	2.2161	1.0968	1.0961
O5	2.4706	4.0361	1.4332	1.4365		2.6354	2.9330	2.1433	2.1498	2.1479
H6	1.0978	2.3928	2.1576	2.7166	2.6354		1.7929	3.1118	2.5272	3.7903
H7	1.0985	2.3766	2.1660	3.4559	2.9330	1.7929		2.5626	3.7891	4.3667
H8	2.2120	3.0276	1.0974	2.2161	2.1433	3.1118	2.5626		3.1450	2.5337
H9	2.8028	3.6923	2.2225	1.0968	2.1498	2.5272	3.7891	3.1450		1.8569
H10	3.5421	4.3445	2.2223	1.0961	2.1479	3.7903	4.3667	2.5337	1.8569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.044	C1	C3	O5	114.415
C1	C3	H8	115.494	Cl2	C1	C3	110.564
Cl2	C1	H6	107.615	Cl2	C1	H7	106.421
C3	C1	H6	110.990	C3	C1	H7	111.624
C3	C4	O5	59.102	C3	C4	H9	119.333
C3	C4	H10	119.367	C3	O5	C4	61.580
C4	C3	O5	59.319	C4	C3	H8	118.709
O5	C3	H8	115.117	O5	C4	H9	115.476
O5	C4	H10	115.357	H6	C1	H7	109.447
H9	C4	H10	115.719

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

using model chemistry: B3LYP/cc-pVDZ

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	0.009
2	Cl	-0.145
3	C	0.039
4	C	0.156
5	O	-0.278
6	H	0.062
7	H	0.077
8	H	0.014
9	H	0.031
10	H	0.035

	x	y	z	Total
	0.463	0.352	-0.063	0.585
CHELPG
AIM
ESP

	x	y	z
x	7.923	0.140	-0.293
y	0.140	6.001	-0.086
z	-0.293	-0.086	5.451

<r²>	174.054
(<r²>)^1/2	13.193

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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