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	hartrees
Energy at 0K	-652.264824
Energy at 298.15K	-652.270870
Nuclear repulsion energy	213.499144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3074	28.15
2	A	3097	3052	7.63
3	A	3060	3016	12.89
4	A	3033	2990	25.75
5	A	3033	2989	7.49
6	A	1506	1485	1.87
7	A	1464	1443	6.44
8	A	1413	1393	4.17
9	A	1279	1261	26.18
10	A	1250	1232	5.12
11	A	1182	1165	4.10
12	A	1139	1123	0.76
13	A	1106	1090	1.16
14	A	1089	1074	4.83
15	A	1043	1028	0.22
16	A	966	952	27.51
17	A	864	852	9.36
18	A	853	841	17.37
19	A	810	799	12.45
20	A	728	717	59.48
21	A	397	392	0.07
22	A	361	355	3.54
23	A	203	200	11.68
24	A	88	87	6.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	-0.720	-0.267
Cl2	-1.909	0.228	0.033
C3	0.774	-0.106	0.471
C4	1.673	0.851	-0.196
O5	2.066	-0.526	-0.009
H6	-0.204	-0.727	-1.352
H7	-0.586	-1.749	0.072
H8	0.672	-0.065	1.566
H9	1.471	1.148	-1.235
H10	2.226	1.584	0.407

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8151	1.5092	2.5947	2.4774	1.1005	1.1010	2.2177	2.8090	3.5513
Cl2	1.8151		2.7391	3.6433	4.0457	2.3949	2.3791	3.0163	3.7249	4.3680
C3	1.5092	2.7391		1.4729	1.4402	2.1594	2.1696	1.1002	2.2289	2.2297
C4	2.5947	3.6433	1.4729		1.4434	2.7106	3.4548	2.2234	1.0994	1.0986
O5	2.4774	4.0457	1.4402	1.4434		2.6446	2.9214	2.1525	2.1583	2.1567
H6	1.1005	2.3949	2.1594	2.7106	2.6446		1.7943	3.1171	2.5162	3.7864
H7	1.1010	2.3791	2.1696	3.4548	2.9214	1.7943		2.5789	3.7857	4.3741
H8	2.2177	3.0163	1.1002	2.2234	2.1525	3.1171	2.5789		3.1544	2.5452
H9	2.8090	3.7249	2.2289	1.0994	2.1583	2.5162	3.7857	3.1544		1.8587
H10	3.5513	4.3680	2.2297	1.0986	2.1567	3.7864	4.3741	2.5452	1.8587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.930	C1	C3	O5	114.247
C1	C3	H8	115.504	Cl2	C1	C3	110.629
Cl2	C1	H6	107.933	Cl2	C1	H7	106.776
C3	C1	H6	110.693	C3	C1	H7	111.488
C3	C4	O5	59.179	C3	C4	H9	119.401
C3	C4	H10	119.537	C3	O5	C4	61.431
C4	C3	O5	59.390	C4	C3	H8	118.841
O5	C3	H8	115.184	O5	C4	H9	115.499
O5	C4	H10	115.416	H6	C1	H7	109.178
H9	C4	H10	115.484

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

using model chemistry: PBEPBE/6-31G*

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	-0.435
2	Cl	-0.065
3	C	0.086
4	C	-0.139
5	O	-0.393
6	H	0.213
7	H	0.219
8	H	0.174
9	H	0.168
10	H	0.172

	x	y	z	Total
	0.591	0.329	-0.116	0.686
CHELPG
AIM
ESP

	x	y	z
x	8.066	0.168	-0.282
y	0.168	5.923	-0.104
z	-0.282	-0.104	5.416

<r²>	174.805
(<r²>)^1/2	13.221

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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