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	hartrees
Energy at 0K	-652.710245
Energy at 298.15K	-652.716438
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3094	15.53
2	A	3194	3059	4.87
3	A	3166	3033	7.96
4	A	3128	2996	19.52
5	A	3119	2988	10.02
6	A	1532	1467	6.06
7	A	1469	1407	7.86
8	A	1438	1378	2.87
9	A	1297	1243	17.01
10	A	1266	1213	8.08
11	A	1205	1154	3.86
12	A	1164	1115	1.90
13	A	1146	1098	0.85
14	A	1114	1067	7.01
15	A	1063	1019	0.31
16	A	997	955	33.08
17	A	903	865	23.83
18	A	878	841	2.76
19	A	841	806	13.57
20	A	766	734	55.15
21	A	411	394	0.58
22	A	370	354	3.15
23	A	210	201	11.41
24	A	88	84	6.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	-0.726	-0.265
Cl2	-1.881	0.230	0.033
C3	0.764	-0.114	0.465
C4	1.646	0.846	-0.193
O5	2.044	-0.513	-0.011
H6	-0.207	-0.733	-1.342
H7	-0.593	-1.742	0.083
H8	0.671	-0.078	1.552
H9	1.443	1.133	-1.225
H10	2.194	1.571	0.408

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7957	1.4969	2.5737	2.4572	1.0920	1.0926	2.2019	2.7819	3.5223
Cl2	1.7957		2.7015	3.5872	3.9947	2.3708	2.3562	2.9850	3.6668	4.3056
C3	1.4969	2.7015		1.4607	1.4229	2.1426	2.1530	1.0910	2.2079	2.2106
C4	2.5737	3.5872	1.4607		1.4273	2.6916	3.4327	2.2023	1.0903	1.0893
O5	2.4572	3.9947	1.4229	1.4273		2.6243	2.9106	2.1252	2.1318	2.1301
H6	1.0920	2.3708	2.1426	2.6916	2.6243		1.7876	3.0938	2.4934	3.7590
H7	1.0926	2.3562	2.1530	3.4327	2.9106	1.7876		2.5539	3.7574	4.3407
H8	2.2019	2.9850	1.0910	2.2023	2.1252	3.0938	2.5539		3.1266	2.5193
H9	2.7819	3.6668	2.2079	1.0903	2.1318	2.4934	3.7574	3.1266		1.8499
H10	3.5223	4.3056	2.2106	1.0893	2.1301	3.7590	4.3407	2.5193	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.953	C1	C3	O5	114.585
C1	C3	H8	115.709	Cl2	C1	C3	109.933
Cl2	C1	H6	107.875	Cl2	C1	H7	106.787
C3	C1	H6	110.734	C3	C1	H7	111.541
C3	C4	O5	59.023	C3	C4	H9	119.163
C3	C4	H10	119.488	C3	O5	C4	61.659
C4	C3	O5	59.318	C4	C3	H8	118.609
O5	C3	H8	114.779	O5	C4	H9	115.063
O5	C4	H10	114.987	H6	C1	H7	109.827
H9	C4	H10	116.152

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.020
2	Cl	-0.067
3	C	1.086
4	C	1.106
5	O	-0.609
6	H	-0.142
7	H	-0.035
8	H	-0.530
9	H	-0.423
10	H	-0.404

	x	y	z	Total
	0.404	0.383	-0.102	0.566
CHELPG
AIM
ESP

	x	y	z
x	9.495	0.068	-0.268
y	0.068	7.500	-0.036
z	-0.268	-0.036	6.872

<r²>	171.373
(<r²>)^1/2	13.091

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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