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	hartrees
Energy at 0K	-50.824710
Energy at 298.15K	-50.830801
Nuclear repulsion energy	93.123354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3080	33.54
2	A	3151	3055	14.51
3	A	3119	3023	13.44
4	A	3083	2988	13.85
5	A	3081	2987	34.93
6	A	1529	1482	2.06
7	A	1496	1450	5.87
8	A	1431	1387	3.72
9	A	1302	1262	38.66
10	A	1264	1225	3.27
11	A	1201	1164	4.83
12	A	1163	1127	1.64
13	A	1141	1106	1.11
14	A	1102	1068	4.67
15	A	1060	1028	0.35
16	A	971	941	31.96
17	A	878	852	2.27
18	A	843	817	27.40
19	A	800	775	19.48
20	A	730	707	66.63
21	A	400	388	0.11
22	A	362	351	3.95
23	A	206	200	12.92
24	A	87	85	7.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.798	-0.631	-0.262
Cl2	-2.260	0.423	0.069
C3	0.412	-0.094	0.478
C4	1.372	0.812	-0.189
O5	1.678	-0.598	-0.014
H6	-0.631	-0.632	-1.342
H7	-1.058	-1.638	0.073
H8	0.326	-0.064	1.567
H9	1.193	1.120	-1.221
H10	1.978	1.492	0.412

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8325	1.5169	2.6070	2.4886	1.0925	1.0932	2.2203	2.8193	3.5591
Cl2	1.8325		2.7527	3.6624	4.0691	2.3998	2.3862	3.0280	3.7514	4.3844
C3	1.5169	2.7527		1.4788	1.4483	2.1656	2.1707	1.0925	2.2294	2.2296
C4	2.6070	3.6624	1.4788		1.4525	2.7253	3.4611	2.2234	1.0921	1.0913
O5	2.4886	4.0691	1.4483	1.4525		2.6636	2.9288	2.1475	2.1548	2.1536
H6	1.0925	2.3998	2.1656	2.7253	2.6636		1.7875	3.1142	2.5323	3.7941
H7	1.0932	2.3862	2.1707	3.4611	2.9288	1.7875		2.5744	3.7883	4.3742
H8	2.2203	3.0280	1.0925	2.2234	2.1475	3.1142	2.5744		3.1503	2.5462
H9	2.8193	3.7514	2.2294	1.0921	2.1548	2.5323	3.7883	3.1503		1.8497
H10	3.5591	4.3844	2.2296	1.0913	2.1536	3.7941	4.3742	2.5462	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.973	C1	C3	O5	114.105
C1	C3	H8	115.661	Cl2	C1	C3	110.184
Cl2	C1	H6	107.548	Cl2	C1	H7	106.538
C3	C1	H6	111.145	C3	C1	H7	111.510
C3	C4	O5	59.212	C3	C4	H9	119.510
C3	C4	H10	119.590	C3	O5	C4	61.297
C4	C3	O5	59.491	C4	C3	H8	118.933
O5	C3	H8	114.662	O5	C4	H9	115.000
O5	C4	H10	114.953	H6	C1	H7	109.736
H9	C4	H10	115.810

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

using model chemistry: B3LYP/CEP-121G*

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	-0.427
2	Cl	-0.129
3	C	0.185
4	C	-0.276
5	O	-0.315
6	H	0.214
7	H	0.214
8	H	0.200
9	H	0.169
10	H	0.166

	x	y	z	Total
	0.453	0.454	-0.112	0.651
CHELPG
AIM
ESP

	x	y	z
x	8.641	-0.057	-0.359
y	-0.057	6.553	-0.058
z	-0.359	-0.058	5.903

<r²>	115.261
(<r²>)^1/2	10.736

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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