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	hartrees
Energy at 0K	-652.471397
Energy at 298.15K	-652.465153
HF Energy	-652.719494
Nuclear repulsion energy	214.660678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3070	21.70
2	A	3157	3046	6.26
3	A	3122	3012	9.76
4	A	3091	2983	6.36
5	A	3091	2983	23.64
6	A	1529	1476	1.96
7	A	1485	1433	5.61
8	A	1438	1388	4.96
9	A	1300	1255	21.22
10	A	1272	1227	10.93
11	A	1201	1159	4.26
12	A	1173	1132	1.60
13	A	1156	1115	0.54
14	A	1113	1074	4.87
15	A	1066	1029	0.89
16	A	984	950	26.40
17	A	884	853	5.09
18	A	871	841	17.64
19	A	822	793	12.96
20	A	741	715	58.22
21	A	406	392	0.12
22	A	368	356	3.34
23	A	208	201	10.57
24	A	89	85	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.725	0.266
Cl2	1.899	0.230	-0.033
C3	-0.773	-0.110	-0.466
C4	-1.665	0.846	0.195
O5	-2.056	-0.518	0.008
H6	0.213	-0.735	1.342
H7	0.591	-1.740	-0.079
H8	-0.672	-0.070	-1.550
H9	-1.467	1.139	1.225
H10	-2.209	1.575	-0.402

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8113	1.5047	2.5871	2.4674	1.0900	1.0907	2.2031	2.8004	3.5340
Cl2	1.8113		2.7274	3.6235	4.0248	2.3796	2.3646	2.9994	3.7071	4.3383
C3	1.5047	2.7274		1.4654	1.4273	2.1517	2.1604	1.0895	2.2142	2.2150
C4	2.5871	3.6235	1.4654		1.4315	2.7093	3.4430	2.2069	1.0889	1.0882
O5	2.4674	4.0248	1.4273	1.4315		2.6413	2.9171	2.1313	2.1386	2.1377
H6	1.0900	2.3796	2.1517	2.7093	2.6413		1.7812	3.0964	2.5195	3.7741
H7	1.0907	2.3646	2.1604	3.4430	2.9171	1.7812		2.5592	3.7720	4.3515
H8	2.2031	2.9994	1.0895	2.2069	2.1313	3.0964	2.5592		3.1299	2.5269
H9	2.8004	3.7071	2.2142	1.0889	2.1386	2.5195	3.7720	3.1299		1.8411
H10	3.5340	4.3383	2.2150	1.0882	2.1377	3.7741	4.3515	2.5269	1.8411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.187	C1	C3	O5	114.930
C1	C3	H8	115.021	Cl2	C1	C3	110.740
Cl2	C1	H6	107.819	Cl2	C1	H7	106.792
C3	C1	H6	110.756	C3	C1	H7	111.227
C3	C4	O5	58.807	C3	C4	H9	119.323
C3	C4	H10	119.420	C3	O5	C4	61.971
C4	C3	O5	59.222	C4	C3	H8	118.724
O5	C3	H8	115.457	O5	C4	H9	115.931
O5	C4	H10	115.842	H6	C1	H7	109.368
H9	C4	H10	115.327

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

using model chemistry: G4

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	-0.209
2	Cl	-0.179
3	C	0.107
4	C	-0.162
5	O	-0.234
6	H	0.156
7	H	0.159
8	H	0.112
9	H	0.123
10	H	0.126

	x	y	z	Total
	-0.551	0.294	0.117	0.635
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>	173.246
(<r²>)^1/2	13.162

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

using model chemistry: G4

States and conformations

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