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	hartrees
Energy at 0K	-652.712591
Energy at 298.15K	-652.718671
HF Energy	-652.712591
Nuclear repulsion energy	214.306152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3076	23.96
2	A	3099	3052	7.43
3	A	3065	3018	11.33
4	A	3035	2988	6.86
5	A	3035	2988	31.33
6	A	1492	1470	2.94
7	A	1456	1434	5.59
8	A	1406	1385	5.85
9	A	1272	1253	19.97
10	A	1243	1224	6.48
11	A	1183	1165	3.58
12	A	1143	1126	0.97
13	A	1124	1107	1.15
14	A	1084	1068	3.88
15	A	1044	1028	0.43
16	A	957	943	32.66
17	A	869	855	2.83
18	A	842	829	28.26
19	A	799	787	13.71
20	A	699	689	59.98
21	A	400	394	0.06
22	A	363	357	3.21
23	A	205	202	11.07
24	A	87	86	6.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.385	0.738	0.263
Cl2	-1.896	-0.230	-0.033
C3	0.772	0.116	-0.468
C4	1.645	-0.856	0.192
O5	2.069	0.510	0.015
H6	-0.211	0.749	1.340
H7	-0.594	1.749	-0.090
H8	0.678	0.085	-1.554
H9	1.436	-1.146	1.222
H10	2.185	-1.587	-0.408

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8186	1.5026	2.5820	2.4767	1.0904	1.0911	2.2041	2.7896	3.5300
Cl2	1.8186		2.7251	3.6028	4.0335	2.3838	2.3697	3.0068	3.6760	4.3173
C3	1.5026	2.7251		1.4644	1.4387	2.1522	2.1611	1.0903	2.2111	2.2145
C4	2.5820	3.6028	1.4644		1.4418	2.7090	3.4463	2.2062	1.0897	1.0890
O5	2.4767	4.0335	1.4387	1.4418		2.6472	2.9381	2.1386	2.1446	2.1425
H6	1.0904	2.3838	2.1522	2.7090	2.6472		1.7859	3.0988	2.5134	3.7754
H7	1.0911	2.3697	2.1611	3.4463	2.9381	1.7859		2.5550	3.7707	4.3532
H8	2.2041	3.0068	1.0903	2.2062	2.1386	3.0988	2.5550		3.1290	2.5255
H9	2.7896	3.6760	2.2111	1.0897	2.1446	2.5134	3.7707	3.1290		1.8471
H10	3.5300	4.3173	2.2145	1.0890	2.1425	3.7754	4.3532	2.5255	1.8471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.960	C1	C3	O5	114.688
C1	C3	H8	115.509	Cl2	C1	C3	109.905
Cl2	C1	H6	107.398	Cl2	C1	H7	106.358
C3	C1	H6	111.199	C3	C1	H7	111.875
C3	C4	O5	59.341	C3	C4	H9	119.198
C3	C4	H10	119.566	C3	O5	C4	61.113
C4	C3	O5	59.545	C4	C3	H8	118.711
O5	C3	H8	114.776	O5	C4	H9	115.105
O5	C4	H10	114.975	H6	C1	H7	109.895
H9	C4	H10	115.952

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.021
2	Cl	-0.314
3	C	0.343
4	C	-0.330
5	O	-0.620
6	H	0.177
7	H	0.129
8	H	0.262
9	H	0.185
10	H	0.190

	x	y	z	Total
	0.446	-0.345	0.096	0.572
CHELPG
AIM
ESP

	x	y	z
x	10.122	-0.078	0.233
y	-0.078	7.905	-0.019
z	0.233	-0.019	7.262

<r²>	173.544
(<r²>)^1/2	13.174

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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