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	hartrees
Energy at 0K	-649.545267
Energy at 298.15K	-649.551322
Nuclear repulsion energy	211.978614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3107	17.85
2	A	3189	3068	5.95
3	A	3172	3051	2.44
4	A	3134	3015	8.86
5	A	3120	3002	6.79
6	A	1561	1501	2.93
7	A	1540	1481	8.07
8	A	1431	1377	1.24
9	A	1316	1266	22.10
10	A	1256	1209	1.05
11	A	1224	1177	2.44
12	A	1149	1105	1.60
13	A	1135	1091	13.39
14	A	1081	1040	2.92
15	A	1045	1006	0.96
16	A	951	914	9.33
17	A	908	874	3.87
18	A	816	785	15.53
19	A	770	741	8.12
20	A	694	667	61.25
21	A	422	406	0.43
22	A	350	336	3.25
23	A	204	196	15.68
24	A	86	83	8.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.369	-0.750	-0.248
Cl2	-1.903	0.222	0.024
C3	0.771	-0.122	0.501
C4	1.605	0.898	-0.180
O5	2.108	-0.517	-0.056
H6	-0.165	-0.755	-1.319
H7	-0.577	-1.763	0.097
H8	0.698	-0.113	1.584
H9	1.336	1.207	-1.185
H10	2.138	1.629	0.420

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8362	1.5021	2.5730	2.4956	1.0896	1.0901	2.2135	2.7598	3.5198
Cl2	1.8362		2.7380	3.5785	4.0793	2.4032	2.3878	3.0507	3.5946	4.2966
C3	1.5021	2.7380		1.4832	1.5011	2.1419	2.1623	1.0852	2.2200	2.2220
C4	2.5730	3.5785	1.4832		1.5077	2.6764	3.4531	2.2263	1.0857	1.0849
O5	2.4956	4.0793	1.5011	1.5077		2.6114	2.9643	2.2000	2.2018	2.1983
H6	1.0896	2.4032	2.1419	2.6764	2.6114		1.7864	3.0950	2.4738	3.7425
H7	1.0901	2.3878	2.1623	3.4531	2.9643	1.7864		2.5610	3.7587	4.3565
H8	2.2135	3.0507	1.0852	2.2263	2.2000	3.0950	2.5610		3.1331	2.5415
H9	2.7598	3.5946	2.2200	1.0857	2.2018	2.4738	3.7587	3.1331		1.8435
H10	3.5198	4.2966	2.2220	1.0849	2.1983	3.7425	4.3565	2.5415	1.8435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	119.056	C1	C3	O5	112.394
C1	C3	H8	116.712	Cl2	C1	C3	109.797
Cl2	C1	H6	107.697	Cl2	C1	H7	106.572
C3	C1	H6	110.457	C3	C1	H7	112.074
C3	C4	O5	60.244	C3	C4	H9	118.766
C3	C4	H10	119.006	C3	O5	C4	59.071
C4	C3	O5	60.685	C4	C3	H8	119.364
O5	C3	H8	115.625	O5	C4	H9	115.246
O5	C4	H10	115.002	H6	C1	H7	110.078
H9	C4	H10	116.272

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

using model chemistry: B3LYP/3-21G*

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	-0.472
2	Cl	-0.073
3	C	-0.036
4	C	-0.175
5	O	-0.415
6	H	0.255
7	H	0.259
8	H	0.224
9	H	0.214
10	H	0.219

	x	y	z	Total
	0.365	0.515	0.049	0.634
CHELPG
AIM
ESP

	x	y	z
x	7.490	0.049	-0.351
y	0.049	5.574	-0.179
z	-0.351	-0.179	4.841

<r²>	175.000
(<r²>)^1/2	13.229

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

using model chemistry: B3LYP/3-21G*

States and conformations

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