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	hartrees
Energy at 0K	-652.701350
Energy at 298.15K	-652.707499
Nuclear repulsion energy	214.074063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3064	27.05
2	A	3173	3040	8.23
3	A	3140	3008	11.59
4	A	3112	2981	16.83
5	A	3110	2980	15.75
6	A	1557	1492	1.81
7	A	1516	1452	5.85
8	A	1459	1397	4.21
9	A	1322	1266	32.72
10	A	1290	1235	3.96
11	A	1220	1169	4.52
12	A	1183	1133	1.46
13	A	1157	1109	0.55
14	A	1121	1074	4.97
15	A	1079	1034	0.27
16	A	992	950	28.49
17	A	894	856	4.01
18	A	874	837	19.97
19	A	824	790	15.40
20	A	738	707	63.19
21	A	409	392	0.06
22	A	371	355	3.83
23	A	211	202	12.30
24	A	91	87	7.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.722	0.266
Cl2	1.908	0.228	-0.033
C3	-0.775	-0.105	-0.467
C4	-1.673	0.848	0.196
O5	-2.061	-0.522	0.007
H6	0.209	-0.730	1.343
H7	0.582	-1.740	-0.076
H8	-0.675	-0.065	-1.553
H9	-1.479	1.140	1.228
H10	-2.222	1.574	-0.402

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8172	1.5067	2.5910	2.4700	1.0912	1.0918	2.2068	2.8065	3.5398
Cl2	1.8172		2.7381	3.6409	4.0387	2.3871	2.3732	3.0109	3.7275	4.3596
C3	1.5067	2.7381		1.4673	1.4320	2.1528	2.1604	1.0908	2.2181	2.2181
C4	2.5910	3.6409	1.4673		1.4362	2.7104	3.4430	2.2100	1.0902	1.0895
O5	2.4700	4.0387	1.4320	1.4362		2.6416	2.9109	2.1354	2.1432	2.1422
H6	1.0912	2.3871	2.1528	2.7104	2.6416		1.7810	3.0996	2.5222	3.7769
H7	1.0918	2.3732	2.1604	3.4430	2.9109	1.7810		2.5626	3.7743	4.3538
H8	2.2068	3.0109	1.0908	2.2100	2.1354	3.0996	2.5626		3.1353	2.5310
H9	2.8065	3.7275	2.2181	1.0902	2.1432	2.5222	3.7743	3.1353		1.8428
H10	3.5398	4.3596	2.2181	1.0895	2.1422	3.7769	4.3538	2.5310	1.8428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.190	C1	C3	O5	114.363
C1	C3	H8	115.397	Cl2	C1	C3	110.578
Cl2	C1	H6	107.693	Cl2	C1	H7	106.662
C3	C1	H6	110.914	C3	C1	H7	111.486
C3	C4	O5	59.090	C3	C4	H9	119.565
C3	C4	H10	119.614	C3	O5	C4	61.538
C4	C3	O5	59.372	C4	C3	H8	118.785
O5	C3	H8	114.980	O5	C4	H9	115.375
O5	C4	H10	115.337	H6	C1	H7	109.345
H9	C4	H10	115.439

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

using model chemistry: B3LYPultrafine/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	-0.387
2	Cl	-0.085
3	C	0.117
4	C	-0.103
5	O	-0.437
6	H	0.202
7	H	0.207
8	H	0.165
9	H	0.159
10	H	0.162

	x	y	z	Total
	-0.528	0.392	0.116	0.667
CHELPG
AIM
ESP

	x	y	z
x	7.767	-0.114	-0.317
y	-0.114	5.785	0.113
z	-0.317	0.113	5.270

<r²>	174.407
(<r²>)^1/2	13.206

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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