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	hartrees
Energy at 0K	-652.722333
Energy at 298.15K
Nuclear repulsion energy	212.487784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3084	25.12
2	A	3073	3064	7.70
3	A	3038	3029	11.21
4	A	3015	3006	8.97
5	A	3010	3001	26.72
6	A	1483	1478	1.58
7	A	1450	1446	4.46
8	A	1389	1385	5.82
9	A	1256	1253	21.22
10	A	1228	1224	5.39
11	A	1170	1166	3.49
12	A	1131	1127	0.87
13	A	1112	1109	1.36
14	A	1067	1064	2.96
15	A	1031	1028	0.84
16	A	934	931	24.42
17	A	863	861	2.05
18	A	803	800	29.70
19	A	760	758	12.65
20	A	680	678	60.16
21	A	393	391	0.05
22	A	354	353	3.48
23	A	201	200	11.51
24	A	88	88	6.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.380	-0.737	-0.262
Cl2	-1.921	0.229	0.031
C3	0.779	-0.109	0.469
C4	1.666	0.862	-0.192
O5	2.087	-0.520	-0.015
H6	-0.211	-0.751	-1.341
H7	-0.588	-1.748	0.096
H8	0.688	-0.076	1.557
H9	1.463	1.157	-1.224
H10	2.209	1.591	0.411

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8413	1.5081	2.5984	2.4896	1.0919	1.0927	2.2108	2.8128	3.5468
Cl2	1.8413		2.7560	3.6492	4.0775	2.4010	2.3846	3.0374	3.7265	4.3653
C3	1.5081	2.7560		1.4725	1.4542	2.1608	2.1672	1.0922	2.2221	2.2225
C4	2.5984	3.6492	1.4725		1.4555	2.7286	3.4615	2.2135	1.0916	1.0909
O5	2.4896	4.0775	1.4542	1.4555		2.6631	2.9465	2.1514	2.1591	2.1570
H6	1.0919	2.4010	2.1608	2.7286	2.6631		1.7891	3.1082	2.5413	3.7962
H7	1.0927	2.3846	2.1672	3.4615	2.9465	1.7891		2.5611	3.7938	4.3679
H8	2.2108	3.0374	1.0922	2.2135	2.1514	3.1082	2.5611		3.1395	2.5318
H9	2.8128	3.7265	2.2221	1.0916	2.1591	2.5413	3.7938	3.1395		1.8483
H10	3.5468	4.3653	2.2225	1.0909	2.1570	3.7962	4.3679	2.5318	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.322	C1	C3	O5	114.366
C1	C3	H8	115.545	Cl2	C1	C3	110.344
Cl2	C1	H6	107.100	Cl2	C1	H7	105.894
C3	C1	H6	111.413	C3	C1	H7	111.882
C3	C4	O5	59.551	C3	C4	H9	119.394
C3	C4	H10	119.476	C3	O5	C4	60.807
C4	C3	O5	59.642	C4	C3	H8	118.575
O5	C3	H8	114.572	O5	C4	H9	115.169
O5	C4	H10	115.036	H6	C1	H7	109.955
H9	C4	H10	115.746

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

using model chemistry: BLYP/cc-pVTZ

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	-0.102
2	Cl	-0.175
3	C	0.086
4	C	-0.015
5	O	-0.297
6	H	0.117
7	H	0.125
8	H	0.096
9	H	0.078
10	H	0.086

	x	y	z	Total
	0.481	0.380	-0.079	0.618
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>	176.718
(<r²>)^1/2	13.294

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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