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	hartrees
Energy at 0K	-649.431845
Energy at 298.15K	-649.437858
Nuclear repulsion energy	210.097378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3118	16.77
2	A	3220	3107	1.68
3	A	3183	3072	4.62
4	A	3146	3036	3.56
5	A	3136	3026	8.93
6	A	1560	1506	2.54
7	A	1534	1480	8.36
8	A	1432	1381	0.50
9	A	1287	1242	24.04
10	A	1245	1201	3.89
11	A	1221	1178	2.84
12	A	1142	1102	2.92
13	A	1137	1097	13.03
14	A	1070	1032	2.27
15	A	1039	1003	2.27
16	A	946	913	8.17
17	A	899	868	4.27
18	A	811	783	15.69
19	A	769	742	7.62
20	A	657	634	68.90
21	A	419	404	1.06
22	A	342	330	3.50
23	A	197	190	17.63
24	A	84	81	9.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	-0.789	-0.249
Cl2	-1.930	0.224	0.023
C3	0.783	-0.127	0.501
C4	1.596	0.909	-0.183
O5	2.134	-0.493	-0.052
H6	-0.148	-0.789	-1.322
H7	-0.564	-1.785	0.117
H8	0.706	-0.116	1.582
H9	1.322	1.209	-1.189
H10	2.106	1.653	0.419

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.9158	1.4937	2.5656	2.4858	1.0874	1.0876	2.2073	2.7555	3.5115
Cl2	1.9158		2.7764	3.5969	4.1266	2.4516	2.4314	3.0807	3.6071	4.2996
C3	1.4937	2.7764		1.4833	1.5045	2.1507	2.1708	1.0848	2.2205	2.2199
C4	2.5656	3.5969	1.4833		1.5070	2.6872	3.4660	2.2268	1.0856	1.0848
O5	2.4858	4.1266	1.5045	1.5070		2.6279	2.9962	2.2028	2.2018	2.1975
H6	1.0874	2.4516	2.1507	2.6872	2.6279		1.7984	3.1009	2.4840	3.7520
H7	1.0876	2.4314	2.1708	3.4660	2.9962	1.7984		2.5586	3.7720	4.3644
H8	2.2073	3.0807	1.0848	2.2268	2.2028	3.1009	2.5586		3.1335	2.5393
H9	2.7555	3.6071	2.2205	1.0856	2.2018	2.4840	3.7720	3.1335		1.8437
H10	3.5115	4.2996	2.2199	1.0848	2.1975	3.7520	4.3644	2.5393	1.8437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	119.043	C1	C3	O5	112.015
C1	C3	H8	116.865	Cl2	C1	C3	108.405
Cl2	C1	H6	106.126	Cl2	C1	H7	104.713
C3	C1	H6	111.903	C3	C1	H7	113.554
C3	C4	O5	60.408	C3	C4	H9	118.806
C3	C4	H10	118.813	C3	O5	C4	59.014
C4	C3	O5	60.578	C4	C3	H8	119.441
O5	C3	H8	115.634	O5	C4	H9	115.300
O5	C4	H10	114.982	H6	C1	H7	111.552
H9	C4	H10	116.307

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

using model chemistry: B3LYP/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	ESP
1	C	-0.516	-0.324
2	Cl	-0.070	-0.208
3	C	-0.031	0.081
4	C	-0.173	-0.155
5	O	-0.410	-0.288
6	H	0.264	0.215
7	H	0.269	0.223
8	H	0.228	0.149
9	H	0.217	0.164
10	H	0.221	0.144

	x	y	z	Total
	0.778	0.313	0.010	0.839
CHELPG
AIM
ESP	0.833	0.243	0.009	0.868

	x	y	z
x	7.747	-0.162	-0.400
y	-0.162	5.421	-0.153
z	-0.400	-0.153	4.553

<r²>	177.944
(<r²>)^1/2	13.340

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

using model chemistry: B3LYP/3-21G

States and conformations

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