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	hartrees
Energy at 0K	-652.622764
Energy at 298.15K	-652.628752
Nuclear repulsion energy	212.384123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	3077	26.91
2	A	3078	3061	6.89
3	A	3036	3019	11.76
4	A	3014	2998	10.08
5	A	3007	2991	23.44
6	A	1482	1474	1.21
7	A	1444	1436	3.53
8	A	1387	1379	5.74
9	A	1256	1249	20.24
10	A	1227	1220	12.60
11	A	1163	1157	3.32
12	A	1130	1123	1.10
13	A	1111	1105	0.58
14	A	1069	1063	3.43
15	A	1029	1023	0.97
16	A	938	933	21.95
17	A	856	852	2.11
18	A	814	809	23.09
19	A	775	771	11.94
20	A	691	688	60.06
21	A	390	388	0.06
22	A	354	352	3.17
23	A	199	198	10.38
24	A	86	85	5.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.385	-0.733	-0.266
Cl2	-1.921	0.230	0.033
C3	0.779	-0.108	0.471
C4	1.676	0.859	-0.195
O5	2.082	-0.524	-0.010
H6	-0.212	-0.743	-1.349
H7	-0.593	-1.752	0.085
H8	0.679	-0.070	1.562
H9	1.477	1.155	-1.232
H10	2.224	1.592	0.407

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8375	1.5132	2.6053	2.4888	1.0967	1.0975	2.2171	2.8223	3.5586
Cl2	1.8375		2.7564	3.6590	4.0732	2.4030	2.3859	3.0317	3.7421	4.3786
C3	1.5132	2.7564		1.4772	1.4494	2.1679	2.1762	1.0967	2.2316	2.2312
C4	2.6053	3.6590	1.4772		1.4522	2.7321	3.4705	2.2239	1.0961	1.0955
O5	2.4888	4.0732	1.4494	1.4522		2.6655	2.9452	2.1553	2.1620	2.1608
H6	1.0967	2.4030	2.1679	2.7321	2.6655		1.7947	3.1185	2.5438	3.8041
H7	1.0975	2.3859	2.1762	3.4705	2.9452	1.7947		2.5747	3.8041	4.3839
H8	2.2171	3.0317	1.0967	2.2239	2.1553	3.1185	2.5747		3.1534	2.5456
H9	2.8223	3.7421	2.2316	1.0961	2.1620	2.5438	3.8041	3.1534		1.8532
H10	3.5586	4.3786	2.2312	1.0955	2.1608	3.8041	4.3839	2.5456	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.193	C1	C3	O5	114.275
C1	C3	H8	115.391	Cl2	C1	C3	110.319
Cl2	C1	H6	107.253	Cl2	C1	H7	105.996
C3	C1	H6	111.329	C3	C1	H7	111.947
C3	C4	O5	59.301	C3	C4	H9	119.536
C3	C4	H10	119.537	C3	O5	C4	61.211
C4	C3	O5	59.488	C4	C3	H8	118.797
O5	C3	H8	114.969	O5	C4	H9	115.366
O5	C4	H10	115.301	H6	C1	H7	109.757
H9	C4	H10	115.465

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

using model chemistry: BLYP/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	-0.180
2	Cl	-0.183
3	C	0.117
4	C	-0.154
5	O	-0.188
6	H	0.139
7	H	0.143
8	H	0.090
9	H	0.107
10	H	0.110

	x	y	z	Total
	0.633	0.249	-0.111	0.689
CHELPG
AIM
ESP

	x	y	z
x	8.726	0.208	-0.239
y	0.208	6.456	-0.108
z	-0.239	-0.108	5.960

<r²>	176.494
(<r²>)^1/2	13.285

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

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

States and conformations

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