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	hartrees
Energy at 0K	-652.531842
Energy at 298.15K	-652.537701
Nuclear repulsion energy	207.524173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3130	26.31
2	A	3137	3113	6.32
3	A	3097	3073	8.32
4	A	3061	3038	6.03
5	A	3058	3035	15.39
6	A	1507	1496	1.94
7	A	1486	1475	4.48
8	A	1403	1392	1.10
9	A	1261	1252	25.37
10	A	1228	1218	4.62
11	A	1190	1181	1.87
12	A	1119	1110	6.03
13	A	1107	1099	3.80
14	A	1040	1032	2.07
15	A	1019	1011	0.92
16	A	914	907	9.51
17	A	878	871	2.69
18	A	764	759	28.47
19	A	691	685	7.73
20	A	617	612	72.42
21	A	397	394	0.90
22	A	333	331	3.68
23	A	191	190	17.19
24	A	86	85	9.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.338	-0.778	-0.253
Cl2	-1.969	0.224	0.026
C3	0.790	-0.109	0.484
C4	1.649	0.907	-0.186
O5	2.164	-0.515	-0.033
H6	-0.181	-0.791	-1.338
H7	-0.567	-1.781	0.124
H8	0.710	-0.095	1.575
H9	1.432	1.204	-1.217
H10	2.174	1.650	0.420

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.9343	1.5045	2.6062	2.5255	1.0961	1.0963	2.2157	2.8265	3.5580
Cl2	1.9343		2.8167	3.6884	4.1993	2.4674	2.4492	3.1119	3.7511	4.3997
C3	1.5045	2.8167		1.4897	1.5232	2.1741	2.1833	1.0943	2.2423	2.2391
C4	2.6062	3.6884	1.4897		1.5204	2.7493	3.4975	2.2332	1.0943	1.0934
O5	2.5255	4.1993	1.5232	1.5204		2.6977	3.0138	2.2080	2.2124	2.2122
H6	1.0961	2.4674	2.1741	2.7493	2.6977		1.8074	3.1250	2.5685	3.8205
H7	1.0963	2.4492	2.1833	3.4975	3.0138	1.8074		2.5653	3.8347	4.4015
H8	2.2157	3.1119	1.0943	2.2332	2.2080	3.1250	2.5653		3.1626	2.5536
H9	2.8265	3.7511	2.2423	1.0943	2.2124	2.5685	3.8347	3.1626		1.8517
H10	3.5580	4.3997	2.2391	1.0934	2.2122	3.8205	4.4015	2.5536	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.016	C1	C3	O5	113.050
C1	C3	H8	116.097	Cl2	C1	C3	109.354
Cl2	C1	H6	105.667	Cl2	C1	H7	104.405
C3	C1	H6	112.501	C3	C1	H7	113.238
C3	C4	O5	60.793	C3	C4	H9	119.620
C3	C4	H10	119.400	C3	O5	C4	58.607
C4	C3	O5	60.599	C4	C3	H8	118.801
O5	C3	H8	114.025	O5	C4	H9	114.615
O5	C4	H10	114.659	H6	C1	H7	111.061
H9	C4	H10	115.655

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

using model chemistry: BLYP/6-31G

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	-0.361
2	Cl	-0.081
3	C	0.088
4	C	-0.059
5	O	-0.420
6	H	0.187
7	H	0.194
8	H	0.153
9	H	0.149
10	H	0.151

	x	y	z	Total
	0.634	0.440	-0.034	0.772
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>	183.435
(<r²>)^1/2	13.544

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

using model chemistry: BLYP/6-31G

States and conformations

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