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	hartrees
Energy at 0K	-652.351089
Energy at 298.15K	-652.357293
Nuclear repulsion energy	215.678367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3069	23.77
2	A	3195	3038	7.13
3	A	3165	3010	10.52
4	A	3135	2982	18.99
5	A	3128	2975	11.50
6	A	1565	1488	2.97
7	A	1514	1439	8.29
8	A	1470	1398	3.19
9	A	1330	1265	28.32
10	A	1300	1236	3.70
11	A	1228	1168	4.98
12	A	1190	1132	1.58
13	A	1161	1104	0.63
14	A	1137	1081	6.27
15	A	1087	1034	0.18
16	A	1014	965	32.02
17	A	918	873	22.97
18	A	894	850	2.01
19	A	852	810	12.94
20	A	776	738	58.97
21	A	415	395	0.26
22	A	375	357	3.72
23	A	212	202	12.16
24	A	90	86	6.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	-0.716	-0.265
Cl2	-1.888	0.228	0.033
C3	0.769	-0.110	0.468
C4	1.658	0.841	-0.194
O5	2.042	-0.518	-0.011
H6	-0.204	-0.723	-1.340
H7	-0.585	-1.737	0.071
H8	0.672	-0.073	1.554
H9	1.455	1.136	-1.223
H10	2.209	1.567	0.403

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7935	1.5010	2.5761	2.4561	1.0919	1.0921	2.2033	2.7861	3.5252
Cl2	1.7935		2.7136	3.6061	4.0007	2.3721	2.3584	2.9926	3.6852	4.3264
C3	1.5010	2.7136		1.4607	1.4198	2.1432	2.1536	1.0908	2.2099	2.2116
C4	2.5761	3.6061	1.4607		1.4241	2.6895	3.4280	2.2047	1.0900	1.0891
O5	2.4561	4.0007	1.4198	1.4241		2.6188	2.8977	2.1266	2.1330	2.1318
H6	1.0919	2.3721	2.1432	2.6895	2.6188		1.7788	3.0931	2.4951	3.7565
H7	1.0921	2.3584	2.1536	3.4280	2.8977	1.7788		2.5593	3.7540	4.3400
H8	2.2033	2.9926	1.0908	2.2047	2.1266	3.0931	2.5593		3.1281	2.5248
H9	2.7861	3.6852	2.2099	1.0900	2.1330	2.4951	3.7540	3.1281		1.8437
H10	3.5252	4.3264	2.2116	1.0891	2.1318	3.7565	4.3400	2.5248	1.8437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.860	C1	C3	O5	114.438
C1	C3	H8	115.531	Cl2	C1	C3	110.595
Cl2	C1	H6	108.121	Cl2	C1	H7	107.110
C3	C1	H6	110.500	C3	C1	H7	111.325
C3	C4	O5	58.950	C3	C4	H9	119.369
C3	C4	H10	119.599	C3	O5	C4	61.811
C4	C3	O5	59.239	C4	C3	H8	118.839
O5	C3	H8	115.156	O5	C4	H9	115.438
O5	C4	H10	115.396	H6	C1	H7	109.072
H9	C4	H10	115.578

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

using model chemistry: HSEh1PBE/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	-0.459
2	Cl	-0.063
3	C	0.077
4	C	-0.148
5	O	-0.433
6	H	0.228
7	H	0.234
8	H	0.195
9	H	0.183
10	H	0.187

	x	y	z	Total
	0.501	0.393	-0.107	0.646
CHELPG
AIM
ESP

	x	y	z
x	7.602	0.136	-0.303
y	0.136	5.752	-0.112
z	-0.303	-0.112	5.256

<r²>	171.770
(<r²>)^1/2	13.106

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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