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	hartrees
Energy at 0K	-649.448855
Energy at 298.15K	-649.454739
Nuclear repulsion energy	209.510736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3111	25.35
2	A	3105	3085	6.23
3	A	3080	3060	5.38
4	A	3042	3022	5.26
5	A	3040	3020	15.74
6	A	1521	1511	3.10
7	A	1501	1491	5.47
8	A	1383	1374	1.35
9	A	1268	1259	23.67
10	A	1214	1206	2.03
11	A	1179	1171	1.71
12	A	1105	1098	1.24
13	A	1089	1082	13.91
14	A	1039	1032	2.26
15	A	1006	999	1.15
16	A	911	905	8.00
17	A	878	872	3.54
18	A	771	766	17.45
19	A	719	714	7.35
20	A	641	637	67.69
21	A	406	403	0.99
22	A	332	330	2.77
23	A	194	192	15.39
24	A	84	84	7.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.362	-0.754	-0.252
Cl2	-1.931	0.220	0.024
C3	0.777	-0.111	0.505
C4	1.627	0.907	-0.186
O5	2.135	-0.529	-0.049
H6	-0.162	-0.753	-1.330
H7	-0.572	-1.772	0.098
H8	0.695	-0.093	1.595
H9	1.361	1.216	-1.201
H10	2.162	1.646	0.418

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8670	1.5111	2.5925	2.5150	1.0966	1.0973	2.2283	2.7834	3.5460
Cl2	1.8670		2.7701	3.6299	4.1347	2.4308	2.4127	3.0755	3.6505	4.3513
C3	1.5111	2.7701		1.4956	1.5249	2.1592	2.1785	1.0934	2.2384	2.2384
C4	2.5925	3.6299	1.4956		1.5295	2.6961	3.4783	2.2450	1.0939	1.0933
O5	2.5150	4.1347	1.5249	1.5295		2.6396	2.9824	2.2289	2.2293	2.2247
H6	1.0966	2.4308	2.1592	2.6961	2.6396		1.8019	3.1189	2.4924	3.7696
H7	1.0973	2.4127	2.1785	3.4783	2.9824	1.8019		2.5822	3.7883	4.3884
H8	2.2283	3.0755	1.0934	2.2450	2.2289	3.1189	2.5822		3.1578	2.5608
H9	2.7834	3.6505	2.2384	1.0939	2.2293	2.4924	3.7883	3.1578		1.8566
H10	3.5460	4.3513	2.2384	1.0933	2.2247	3.7696	4.3884	2.5608	1.8566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	119.136	C1	C3	O5	111.873
C1	C3	H8	116.729	Cl2	C1	C3	109.723
Cl2	C1	H6	107.339	Cl2	C1	H7	106.026
C3	C1	H6	110.786	C3	C1	H7	112.300
C3	C4	O5	60.528	C3	C4	H9	118.812
C3	C4	H10	118.860	C3	O5	C4	58.635
C4	C3	O5	60.837	C4	C3	H8	119.448
O5	C3	H8	115.727	O5	C4	H9	115.367
O5	C4	H10	115.024	H6	C1	H7	110.438
H9	C4	H10	116.173

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

using model chemistry: BLYP/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	-0.440
2	Cl	-0.082
3	C	-0.029
4	C	-0.167
5	O	-0.370
6	H	0.239
7	H	0.244
8	H	0.204
9	H	0.199
10	H	0.203

	x	y	z	Total
	0.559	0.433	0.018	0.707
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	178.756
(<r²>)^1/2	13.370

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

using model chemistry: BLYP/3-21G*

States and conformations

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