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	hartrees
Energy at 0K	-649.081399
Energy at 298.15K	-649.087482
HF Energy	-649.081399
Nuclear repulsion energy	211.734576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3138	13.33
2	A	3238	3119	1.15
3	A	3207	3090	3.68
4	A	3159	3043	3.09
5	A	3157	3041	7.16
6	A	1559	1502	2.78
7	A	1529	1473	11.91
8	A	1442	1389	0.32
9	A	1298	1250	20.11
10	A	1256	1210	1.55
11	A	1235	1190	4.08
12	A	1151	1109	2.56
13	A	1144	1102	16.55
14	A	1086	1046	2.57
15	A	1048	1009	2.51
16	A	964	929	9.60
17	A	904	870	5.34
18	A	844	813	16.25
19	A	798	769	7.72
20	A	687	662	65.17
21	A	427	411	0.74
22	A	352	339	3.82
23	A	200	193	17.78
24	A	83	80	9.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.789	0.246
Cl2	-1.904	-0.226	-0.023
C3	0.777	0.138	-0.503
C4	1.571	-0.906	0.178
O5	2.115	0.483	0.061
H6	-0.143	0.789	1.319
H7	-0.572	1.788	-0.114
H8	0.707	0.136	-1.586
H9	1.282	-1.208	1.180
H10	2.082	-1.650	-0.424

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8899	1.4884	2.5497	2.4739	1.0889	1.0888	2.2050	2.7326	3.4967
Cl2	1.8899		2.7479	3.5471	4.0825	2.4356	2.4163	3.0643	3.5448	4.2518
C3	1.4884	2.7479		1.4781	1.4927	2.1420	2.1662	1.0851	2.2138	2.2154
C4	2.5497	3.5471	1.4781		1.4964	2.6672	3.4547	2.2235	1.0859	1.0848
O5	2.4739	4.0825	1.4927	1.4964		2.6031	2.9924	2.1944	2.1927	2.1881
H6	1.0889	2.4356	2.1420	2.6672	2.6031		1.7981	3.0958	2.4578	3.7333
H7	1.0888	2.4163	2.1662	3.4547	2.9924	1.7981		2.5553	3.7535	4.3543
H8	2.2050	3.0643	1.0851	2.2235	2.1944	3.0958	2.5553		3.1286	2.5362
H9	2.7326	3.5448	2.2138	1.0859	2.1927	2.4578	3.7535	3.1286		1.8458
H10	3.4967	4.2518	2.2154	1.0848	2.1881	3.7333	4.3543	2.5362	1.8458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	118.519	C1	C3	O5	112.166
C1	C3	H8	117.060	Cl2	C1	C3	108.272
Cl2	C1	H6	106.579	Cl2	C1	H7	105.232
C3	C1	H6	111.483	C3	C1	H7	113.481
C3	C4	O5	60.240	C3	C4	H9	118.600
C3	C4	H10	118.826	C3	O5	C4	59.274
C4	C3	O5	60.486	C4	C3	H8	119.544
O5	C3	H8	115.804	O5	C4	H9	115.311
O5	C4	H10	114.997	H6	C1	H7	111.312
H9	C4	H10	116.487

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

using model chemistry: HSEh1PBE/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	-0.590
2	Cl	-0.045
3	C	-0.064
4	C	-0.213
5	O	-0.419
6	H	0.290
7	H	0.295
8	H	0.257
9	H	0.241
10	H	0.247

	x	y	z	Total
	0.677	-0.330	-0.037	0.754
CHELPG
AIM
ESP

	x	y	z
x	7.508	0.150	0.385
y	0.150	5.407	-0.157
z	0.385	-0.157	4.533

<r²>	174.855
(<r²>)^1/2	13.223

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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