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	hartrees
Energy at 0K	-652.264832
Energy at 298.15K	-652.270883
Nuclear repulsion energy	213.485338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3067	28.18
2	A	3097	3045	7.57
3	A	3059	3009	12.94
4	A	3033	2983	18.68
5	A	3033	2983	14.63
6	A	1507	1482	1.85
7	A	1464	1440	6.42
8	A	1413	1390	4.18
9	A	1279	1258	26.28
10	A	1250	1229	5.25
11	A	1184	1164	4.00
12	A	1140	1121	0.71
13	A	1107	1089	1.14
14	A	1090	1072	4.84
15	A	1043	1026	0.23
16	A	966	950	27.47
17	A	865	850	8.77
18	A	854	840	17.98
19	A	811	797	12.46
20	A	727	715	59.62
21	A	399	392	0.07
22	A	361	355	3.51
23	A	203	200	11.68
24	A	89	88	6.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.719	0.268
Cl2	1.910	0.227	-0.033
C3	-0.774	-0.105	-0.470
C4	-1.676	0.850	0.197
O5	-2.065	-0.527	0.007
H6	0.204	-0.724	1.353
H7	0.585	-1.748	-0.071
H8	-0.671	-0.061	-1.565
H9	-1.476	1.146	1.236
H10	-2.229	1.583	-0.405

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8149	1.5092	2.5951	2.4770	1.1005	1.1010	2.2176	2.8101	3.5518
Cl2	1.8149		2.7391	3.6464	4.0462	2.3949	2.3789	3.0145	3.7304	4.3712
C3	1.5092	2.7391		1.4729	1.4402	2.1594	2.1693	1.1002	2.2293	2.2298
C4	2.5951	3.6464	1.4729		1.4434	2.7105	3.4540	2.2233	1.0994	1.0986
O5	2.4770	4.0462	1.4402	1.4434		2.6457	2.9188	2.1524	2.1583	2.1566
H6	1.1005	2.3949	2.1594	2.7105	2.6457		1.7943	3.1171	2.5163	3.7862
H7	1.1010	2.3789	2.1693	3.4540	2.9188	1.7943		2.5795	3.7853	4.3736
H8	2.2176	3.0145	1.1002	2.2233	2.1524	3.1171	2.5795		3.1547	2.5451
H9	2.8101	3.7304	2.2293	1.0994	2.1583	2.5163	3.7853	3.1547		1.8586
H10	3.5518	4.3712	2.2298	1.0986	2.1566	3.7862	4.3736	2.5451	1.8586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.960	C1	C3	O5	114.227
C1	C3	H8	115.498	Cl2	C1	C3	110.642
Cl2	C1	H6	107.937	Cl2	C1	H7	106.774
C3	C1	H6	110.700	C3	C1	H7	111.462
C3	C4	O5	59.177	C3	C4	H9	119.429
C3	C4	H10	119.536	C3	O5	C4	61.434
C4	C3	O5	59.390	C4	C3	H8	118.834
O5	C3	H8	115.179	O5	C4	H9	115.496
O5	C4	H10	115.409	H6	C1	H7	109.182
H9	C4	H10	115.469

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

using model chemistry: PBEPBEultrafine/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	-0.435
2	Cl	-0.065
3	C	0.086
4	C	-0.139
5	O	-0.393
6	H	0.213
7	H	0.220
8	H	0.174
9	H	0.168
10	H	0.172

	x	y	z	Total
	-0.594	0.333	0.121	0.691
CHELPG
AIM
ESP

	x	y	z
x	8.071	-0.170	-0.285
y	-0.170	5.919	0.102
z	-0.285	0.102	5.417

<r²>	174.881
(<r²>)^1/2	13.224

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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