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	hartrees
Energy at 0K	-652.737229
Energy at 298.15K	-652.743470
HF Energy	-652.737229
Nuclear repulsion energy	216.026086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3073	16.12
2	A	3181	3042	4.40
3	A	3148	3012	9.02
4	A	3119	2983	20.41
5	A	3115	2980	8.98
6	A	1542	1475	5.90
7	A	1487	1423	8.58
8	A	1455	1391	2.84
9	A	1322	1265	23.81
10	A	1296	1240	3.56
11	A	1228	1174	4.55
12	A	1185	1134	0.92
13	A	1172	1121	1.23
14	A	1127	1078	6.11
15	A	1078	1031	0.08
16	A	1004	960	35.39
17	A	911	871	21.10
18	A	888	850	4.21
19	A	837	800	15.20
20	A	773	740	54.17
21	A	414	396	0.56
22	A	379	363	3.24
23	A	216	207	11.07
24	A	90	86	6.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.397	0.681	0.303
Cl2	-1.903	-0.217	-0.046
C3	0.750	0.056	-0.436
C4	1.716	-0.803	0.232
O5	2.036	0.547	-0.080
H6	-0.236	0.660	1.378
H7	-0.546	1.714	-0.004
H8	0.586	-0.078	-1.500
H9	1.586	-1.028	1.287
H10	2.253	-1.561	-0.328

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7872	1.5014	2.5824	2.4664	1.0868	1.0881	2.1895	2.7961	3.5277
Cl2	1.7872		2.6953	3.6759	4.0119	2.3612	2.3598	2.8854	3.8216	4.3764
C3	1.5014	2.6953		1.4548	1.4215	2.1515	2.1481	1.0848	2.2005	2.2098
C4	2.5824	3.6759	1.4548		1.4224	2.6944	3.3915	2.1919	1.0859	1.0852
O5	2.4664	4.0119	1.4215	1.4224		2.7015	2.8337	2.1236	2.1337	2.1342
H6	1.0868	2.3612	2.1515	2.6944	2.7015		1.7656	3.0827	2.4851	3.7464
H7	1.0881	2.3598	2.1481	3.3915	2.8337	1.7656		2.5935	3.7050	4.3197
H8	2.1895	2.8854	1.0848	2.1919	2.1236	3.0827	2.5935		3.1097	2.5205
H9	2.7961	3.8216	2.2005	1.0859	2.1337	2.4851	3.7050	3.1097		1.8266
H10	3.5277	4.3764	2.2098	1.0852	2.1342	3.7464	4.3197	2.5205	1.8266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.747	C1	C3	O5	115.071
C1	C3	H8	114.739	Cl2	C1	C3	109.788
Cl2	C1	H6	107.995	Cl2	C1	H7	107.829
C3	C1	H6	111.456	C3	C1	H7	111.103
C3	C4	O5	59.200	C3	C4	H9	119.307
C3	C4	H10	120.227	C3	O5	C4	61.532
C4	C3	O5	59.267	C4	C3	H8	118.608
O5	C3	H8	115.187	O5	C4	H9	115.919
O5	C4	H10	116.009	H6	C1	H7	108.547
H9	C4	H10	114.560

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

using model chemistry: wB97X-D/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	-0.235
2	Cl	-0.288
3	C	0.304
4	C	-0.512
5	O	-0.718
6	H	0.260
7	H	0.227
8	H	0.386
9	H	0.284
10	H	0.292

	x	y	z	Total
	0.411	-0.395	0.141	0.588
CHELPG
AIM
ESP

	x	y	z
x	9.449	-0.066	0.267
y	-0.066	7.537	-0.035
z	0.267	-0.035	6.966

<r²>	171.557
(<r²>)^1/2	13.098

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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