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	hartrees
Energy at 0K	-650.910671
Energy at 298.15K	-650.917139
Nuclear repulsion energy	217.235229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3034	22.13
2	A	3304	3002	8.77
3	A	3281	2981	6.54
4	A	3250	2953	23.63
5	A	3239	2943	16.57
6	A	1672	1519	5.30
7	A	1620	1472	7.72
8	A	1572	1429	3.24
9	A	1422	1292	33.52
10	A	1391	1264	5.71
11	A	1314	1194	7.80
12	A	1301	1182	0.55
13	A	1292	1174	7.41
14	A	1223	1111	7.73
15	A	1164	1058	0.47
16	A	1085	985	46.29
17	A	987	896	23.43
18	A	957	870	1.31
19	A	896	814	23.37
20	A	812	738	77.22
21	A	443	403	0.87
22	A	401	364	3.59
23	A	234	213	12.70
24	A	101	92	8.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.394	0.712	0.270
Cl2	-1.883	-0.229	-0.036
C3	0.769	0.100	-0.456
C4	1.668	-0.825	0.199
O5	2.022	0.515	-0.006
H6	-0.226	0.722	1.333
H7	-0.582	1.716	-0.075
H8	0.664	0.054	-1.526
H9	1.496	-1.103	1.224
H10	2.220	-1.539	-0.385

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7875	1.5009	2.5732	2.4398	1.0769	1.0779	2.1857	2.7890	3.5112
Cl2	1.7875		2.7043	3.6077	3.9750	2.3505	2.3407	2.9641	3.7102	4.3202
C3	1.5009	2.7043		1.4472	1.3947	2.1391	2.1400	1.0762	2.1906	2.1903
C4	2.5732	3.6077	1.4472		1.4019	2.6957	3.4052	2.1810	1.0755	1.0748
O5	2.4398	3.9750	1.3947	1.4019		2.6248	2.8681	2.0893	2.0999	2.0982
H6	1.0769	2.3505	2.1391	2.6957	2.6248		1.7600	3.0680	2.5115	3.7477
H7	1.0779	2.3407	2.1400	3.4052	2.8681	1.7600		2.5338	3.7353	4.3057
H8	2.1857	2.9641	1.0762	2.1810	2.0893	3.0680	2.5338		3.0972	2.5016
H9	2.7890	3.7102	2.1906	1.0755	2.0999	2.5115	3.7353	3.0972		1.8175
H10	3.5112	4.3202	2.1903	1.0748	2.0982	3.7477	4.3057	2.5016	1.8175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.564	C1	C3	O5	114.780
C1	C3	H8	115.020	Cl2	C1	C3	110.343
Cl2	C1	H6	107.697	Cl2	C1	H7	106.926
C3	C1	H6	111.095	C3	C1	H7	111.100
C3	C4	O5	58.593	C3	C4	H9	119.804
C3	C4	H10	119.835	C3	O5	C4	62.327
C4	C3	O5	59.080	C4	C3	H8	118.870
O5	C3	H8	114.855	O5	C4	H9	115.272
O5	C4	H10	115.181	H6	C1	H7	109.534
H9	C4	H10	115.393

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.364
3	C	1.009
4	C	-0.097
5	O	-0.767
6	H	0.141
7	H	0.149
8	H	0.112
9	H	0.118
10	H	0.127

	x	y	z	Total
	0.426	-0.484	0.156	0.664
CHELPG
AIM
ESP

	x	y	z
x	8.718	-0.033	0.308
y	-0.033	6.953	-0.070
z	0.308	-0.070	6.387

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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