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	hartrees
Energy at 0K	-645.233547
Energy at 298.15K	-645.239445
Nuclear repulsion energy	209.372371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3467	3094	0.70
2	A	3464	3091	0.44
3	A	3382	3018	2.93
4	A	3341	2982	0.33
5	A	3320	2962	2.15
6	A	1636	1460	0.25
7	A	1613	1440	2.08
8	A	1514	1352	1.61
9	A	1377	1229	21.53
10	A	1323	1181	7.49
11	A	1262	1126	2.40
12	A	1228	1096	2.70
13	A	1193	1065	1.57
14	A	1135	1012	2.61
15	A	1100	981	0.94
16	A	1054	940	2.15
17	A	1015	906	5.96
18	A	922	823	1.42
19	A	880	785	3.41
20	A	828	739	28.74
21	A	414	369	0.64
22	A	365	326	1.94
23	A	198	176	7.99
24	A	72	65	4.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	-0.792	-0.240
Cl2	-1.921	0.248	0.024
C3	0.809	-0.181	0.491
C4	1.634	0.904	-0.162
O5	2.140	-0.484	-0.084
H6	-0.232	-0.843	-1.330
H7	-0.649	-1.800	0.147
H8	0.737	-0.202	1.596
H9	1.346	1.271	-1.163
H10	2.139	1.652	0.476

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8538	1.5464	2.6560	2.5723	1.1058	1.1062	2.2432	2.8615	3.6022
Cl2	1.8538		2.8030	3.6200	4.1280	2.4242	2.4134	3.1209	3.6241	4.3200
C3	1.5464	2.8030		1.5113	1.4813	2.2002	2.2055	1.1068	2.2663	2.2648
C4	2.6560	3.6200	1.5113		1.4792	2.8106	3.5520	2.2615	1.1052	1.1050
O5	2.5723	4.1280	1.4813	1.4792		2.7036	3.0926	2.2065	2.2079	2.2080
H6	1.1058	2.4242	2.2002	2.8106	2.7036		1.8089	3.1485	2.6434	3.8870
H7	1.1062	2.4134	2.2055	3.5520	3.0926	1.8089		2.5640	3.8895	4.4492
H8	2.2432	3.1209	1.1068	2.2615	2.2065	3.1485	2.5640		3.1864	2.5799
H9	2.8615	3.6241	2.2663	1.1052	2.2079	2.6434	3.8895	3.1864		1.8603
H10	3.6022	4.3200	2.2648	1.1050	2.2080	3.8870	4.4492	2.5799	1.8603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.595	C1	C3	O5	116.315
C1	C3	H8	114.426	Cl2	C1	C3	110.722
Cl2	C1	H6	107.276	Cl2	C1	H7	106.493
C3	C1	H6	111.022	C3	C1	H7	111.420
C3	C4	O5	59.375	C3	C4	H9	119.217
C3	C4	H10	119.107	C3	O5	C4	61.391
C4	C3	O5	59.234	C4	C3	H8	118.674
O5	C3	H8	116.231	O5	C4	H9	116.627
O5	C4	H10	116.651	H6	C1	H7	109.726
H9	C4	H10	114.641

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

using model chemistry: B3LYP/STO-3G

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	-0.103
2	Cl	-0.160
3	C	-0.001
4	C	-0.082
5	O	-0.159
6	H	0.113
7	H	0.113
8	H	0.094
9	H	0.090
10	H	0.092

	x	y	z	Total
	1.086	-0.289	-0.073	1.126
CHELPG
AIM
ESP

	x	y	z
x	4.530	-0.057	-0.337
y	-0.057	3.227	-0.168
z	-0.337	-0.168	2.547

<r²>	177.825
(<r²>)^1/2	13.335

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

using model chemistry: B3LYP/STO-3G

States and conformations

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