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	hartrees
Energy at 0K	-50.738471
Energy at 298.15K	-50.744604
Nuclear repulsion energy	93.561932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3086	34.36
2	A	3197	3060	13.93
3	A	3165	3030	10.48
4	A	3130	2996	33.38
5	A	3126	2992	17.86
6	A	1540	1474	4.51
7	A	1484	1421	7.98
8	A	1440	1378	2.67
9	A	1301	1246	25.77
10	A	1269	1214	6.58
11	A	1200	1149	5.35
12	A	1166	1116	1.60
13	A	1145	1096	0.68
14	A	1118	1070	7.09
15	A	1064	1018	0.43
16	A	998	955	37.66
17	A	920	881	23.81
18	A	869	831	4.08
19	A	842	806	13.66
20	A	774	741	52.86
21	A	403	385	0.93
22	A	361	346	3.36
23	A	207	198	12.57
24	A	89	85	7.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	-0.716	0.279
Cl2	1.906	0.230	-0.036
C3	-0.771	-0.107	-0.475
C4	-1.687	0.843	0.202
O5	-2.055	-0.527	-0.001
H6	0.211	-0.708	1.361
H7	0.591	-1.746	-0.052
H8	-0.669	-0.064	-1.565
H9	-1.493	1.129	1.243
H10	-2.248	1.571	-0.397

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8077	1.5188	2.6052	2.4761	1.0977	1.0988	2.2284	2.8129	3.5624
Cl2	1.8077		2.7338	3.6531	4.0324	2.3886	2.3739	3.0092	3.7421	4.3801
C3	1.5188	2.7338		1.4834	1.4307	2.1665	2.1725	1.0960	2.2363	2.2368
C4	2.6052	3.6531	1.4834		1.4331	2.7114	3.4581	2.2323	1.0970	1.0967
O5	2.4761	4.0324	1.4307	1.4331		2.6496	2.9131	2.1396	2.1461	2.1435
H6	1.0977	2.3886	2.1665	2.7114	2.6496		1.7933	3.1223	2.5086	3.7854
H7	1.0988	2.3739	2.1725	3.4581	2.9131	1.7933		2.5897	3.7797	4.3796
H8	2.2284	3.0092	1.0960	2.2323	2.1396	3.1223	2.5897		3.1608	2.5557
H9	2.8129	3.7421	2.2363	1.0970	2.1461	2.5086	3.7797	3.1608		1.8588
H10	3.5624	4.3801	2.2368	1.0967	2.1435	3.7854	4.3796	2.5557	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.395	C1	C3	O5	114.139
C1	C3	H8	115.963	Cl2	C1	C3	110.231
Cl2	C1	H6	108.099	Cl2	C1	H7	106.983
C3	C1	H6	110.766	C3	C1	H7	111.176
C3	C4	O5	58.726	C3	C4	H9	119.393
C3	C4	H10	119.455	C3	O5	C4	62.394
C4	C3	O5	58.880	C4	C3	H8	119.098
O5	C3	H8	115.086	O5	C4	H9	115.405
O5	C4	H10	115.197	H6	C1	H7	109.465
H9	C4	H10	115.849

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

using model chemistry: B1B95/CEP-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	-0.349
2	Cl	-0.137
3	C	0.017
4	C	-0.360
5	O	-0.216
6	H	0.211
7	H	0.199
8	H	0.256
9	H	0.196
10	H	0.183

	x	y	z	Total
	-0.391	0.502	0.121	0.648
CHELPG
AIM
ESP

	x	y	z
x	7.916	0.076	-0.411
y	0.076	5.750	0.047
z	-0.411	0.047	5.021

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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