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	hartrees
Energy at 0K	-650.835672
Energy at 298.15K	-650.842125
Nuclear repulsion energy	216.924270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3349	3033	25.67
2	A	3319	3005	8.37
3	A	3291	2980	8.22
4	A	3258	2950	22.36
5	A	3251	2944	17.35
6	A	1673	1515	3.87
7	A	1618	1465	7.61
8	A	1571	1422	3.16
9	A	1420	1286	35.18
10	A	1389	1257	7.21
11	A	1308	1184	8.30
12	A	1297	1174	0.97
13	A	1294	1171	6.48
14	A	1222	1107	7.25
15	A	1162	1052	0.64
16	A	1086	984	40.99
17	A	990	896	21.24
18	A	956	866	1.32
19	A	899	814	18.59
20	A	812	735	79.30
21	A	443	401	0.51
22	A	400	362	3.82
23	A	232	210	12.50
24	A	100	91	8.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	0.716	0.268
Cl2	-1.884	-0.230	-0.035
C3	0.770	0.102	-0.458
C4	1.668	-0.827	0.199
O5	2.025	0.514	-0.003
H6	-0.223	0.727	1.333
H7	-0.584	1.721	-0.077
H8	0.667	0.056	-1.530
H9	1.492	-1.108	1.224
H10	2.220	-1.542	-0.387

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7917	1.5029	2.5756	2.4415	1.0789	1.0798	2.1895	2.7919	3.5153
Cl2	1.7917		2.7088	3.6095	3.9796	2.3559	2.3449	2.9711	3.7087	4.3232
C3	1.5029	2.7088		1.4492	1.3966	2.1415	2.1451	1.0780	2.1944	2.1930
C4	2.5756	3.6095	1.4492		1.4032	2.6974	3.4120	2.1843	1.0776	1.0769
O5	2.4415	3.9796	1.3966	1.4032		2.6232	2.8755	2.0943	2.1033	2.1016
H6	1.0789	2.3559	2.1415	2.6974	2.6232		1.7633	3.0727	2.5137	3.7518
H7	1.0798	2.3449	2.1451	3.4120	2.8755	1.7633		2.5394	3.7428	4.3137
H8	2.1895	2.9711	1.0780	2.1843	2.0943	3.0727	2.5394		3.1020	2.5043
H9	2.7919	3.7087	2.1944	1.0776	2.1033	2.5137	3.7428	3.1020		1.8209
H10	3.5153	4.3232	2.1930	1.0769	2.1016	3.7518	4.3137	2.5043	1.8209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.485	C1	C3	O5	114.663
C1	C3	H8	115.070	Cl2	C1	C3	110.304
Cl2	C1	H6	107.710	Cl2	C1	H7	106.859
C3	C1	H6	111.024	C3	C1	H7	111.256
C3	C4	O5	58.606	C3	C4	H9	119.831
C3	C4	H10	119.762	C3	O5	C4	62.342
C4	C3	O5	59.052	C4	C3	H8	118.871
O5	C3	H8	115.014	O5	C4	H9	115.322
O5	C4	H10	115.225	H6	C1	H7	109.538
H9	C4	H10	115.379

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

using model chemistry: HF/6-31G(2df,p)

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	-0.232
2	Cl	-0.185
3	C	0.114
4	C	-0.119
5	O	-0.418
6	H	0.186
7	H	0.187
8	H	0.159
9	H	0.152
10	H	0.156

	x	y	z	Total
	0.531	-0.413	0.147	0.689
CHELPG
AIM
ESP

	x	y	z
x	7.692	-0.128	0.311
y	-0.128	6.001	-0.115
z	0.311	-0.115	5.555

<r²>	171.052
(<r²>)^1/2	13.079

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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