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	hartrees
Energy at 0K	-652.618209
Energy at 298.15K	-652.624246
Nuclear repulsion energy	210.090623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3125	19.08
2	A	3218	3095	5.12
3	A	3188	3067	6.02
4	A	3149	3029	8.98
5	A	3140	3021	7.13
6	A	1550	1491	1.72
7	A	1527	1469	7.18
8	A	1454	1399	0.92
9	A	1311	1261	27.75
10	A	1276	1228	1.96
11	A	1231	1184	2.19
12	A	1167	1122	5.60
13	A	1153	1109	4.03
14	A	1085	1044	2.68
15	A	1060	1019	0.82
16	A	956	920	12.13
17	A	907	873	2.89
18	A	811	780	27.94
19	A	754	725	8.94
20	A	670	645	68.45
21	A	411	396	0.43
22	A	353	340	4.31
23	A	201	193	17.62
24	A	86	83	10.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.347	-0.771	-0.250
Cl2	-1.940	0.226	0.026
C3	0.784	-0.118	0.480
C4	1.631	0.896	-0.182
O5	2.133	-0.506	-0.038
H6	-0.184	-0.788	-1.326
H7	-0.571	-1.770	0.121
H8	0.710	-0.109	1.564
H9	1.408	1.195	-1.202
H10	2.156	1.630	0.420

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8997	1.4964	2.5876	2.5027	1.0888	1.0888	2.2010	2.8023	3.5326
Cl2	1.8997		2.7836	3.6395	4.1388	2.4377	2.4222	3.0822	3.6959	4.3482
C3	1.4964	2.7836		1.4777	1.4959	2.1561	2.1667	1.0861	2.2234	2.2229
C4	2.5876	3.6395	1.4777		1.4966	2.7270	3.4710	2.2150	1.0859	1.0850
O5	2.5027	4.1388	1.4959	1.4966		2.6652	2.9885	2.1791	2.1853	2.1855
H6	1.0888	2.4377	2.1561	2.7270	2.6652		1.7915	3.1002	2.5458	3.7908
H7	1.0888	2.4222	2.1667	3.4710	2.9885	1.7915		2.5457	3.8025	4.3688
H8	2.2010	3.0822	1.0861	2.2150	2.1791	3.1002	2.5457		3.1364	2.5345
H9	2.8023	3.6959	2.2234	1.0859	2.1853	2.5458	3.8025	3.1364		1.8384
H10	3.5326	4.3482	2.2229	1.0850	2.1855	3.7908	4.3688	2.5345	1.8384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.922	C1	C3	O5	113.517
C1	C3	H8	116.012	Cl2	C1	C3	109.526
Cl2	C1	H6	106.114	Cl2	C1	H7	105.030
C3	C1	H6	112.060	C3	C1	H7	112.930
C3	C4	O5	60.382	C3	C4	H9	119.499
C3	C4	H10	119.523	C3	O5	C4	59.184
C4	C3	O5	60.434	C4	C3	H8	118.727
O5	C3	H8	114.185	O5	C4	H9	114.664
O5	C4	H10	114.740	H6	C1	H7	110.710
H9	C4	H10	115.733

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

using model chemistry: B3LYP/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	-0.407
2	Cl	-0.065
3	C	0.079
4	C	-0.074
5	O	-0.460
6	H	0.205
7	H	0.213
8	H	0.175
9	H	0.166
10	H	0.168

	x	y	z	Total
	0.484	0.501	-0.014	0.697
CHELPG
AIM
ESP

	x	y	z
x	8.084	-0.215	-0.421
y	-0.215	5.723	-0.140
z	-0.421	-0.140	4.834

<r²>	179.436
(<r²>)^1/2	13.395

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

using model chemistry: B3LYP/6-31G

States and conformations

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