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	hartrees
Energy at 0K	-652.295418
Energy at 298.15K	-652.301454
Nuclear repulsion energy	213.469840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3085	25.55
2	A	3082	3064	6.71
3	A	3042	3024	12.05
4	A	3013	2996	11.75
5	A	3007	2989	19.87
6	A	1464	1455	3.40
7	A	1411	1403	5.93
8	A	1378	1370	3.24
9	A	1245	1238	14.82
10	A	1212	1205	9.95
11	A	1155	1148	4.52
12	A	1112	1105	1.16
13	A	1088	1082	0.94
14	A	1069	1063	6.93
15	A	1017	1011	0.60
16	A	949	943	26.57
17	A	849	844	14.64
18	A	843	838	11.89
19	A	801	796	11.49
20	A	724	719	56.18
21	A	397	395	0.07
22	A	359	357	3.30
23	A	201	200	10.66
24	A	87	87	5.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.389	-0.731	-0.258
Cl2	-1.902	0.231	0.031
C3	0.777	-0.121	0.476
C4	1.657	0.858	-0.188
O5	2.069	-0.516	-0.027
H6	-0.201	-0.748	-1.348
H7	-0.599	-1.760	0.092
H8	0.687	-0.093	1.578
H9	1.430	1.171	-1.224
H10	2.207	1.593	0.426

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8164	1.5075	2.5921	2.4780	1.1064	1.1069	2.2223	2.8040	3.5518
Cl2	1.8164		2.7387	3.6207	4.0409	2.3992	2.3808	3.0339	3.6827	4.3476
C3	1.5075	2.7387		1.4741	1.4416	2.1628	2.1749	1.1061	2.2325	2.2330
C4	2.5921	3.6207	1.4741		1.4433	2.7159	3.4676	2.2281	1.1054	1.1046
O5	2.4780	4.0409	1.4416	1.4433		2.6357	2.9460	2.1601	2.1644	2.1619
H6	1.1064	2.3992	2.1628	2.7159	2.6357		1.8049	3.1275	2.5215	3.7983
H7	1.1069	2.3808	2.1749	3.4676	2.9460	1.8049		2.5776	3.8003	4.3859
H8	2.2223	3.0339	1.1061	2.2281	2.1601	3.1275	2.5776		3.1623	2.5463
H9	2.8040	3.6827	2.2325	1.1054	2.1644	2.5215	3.8003	3.1623		1.8715
H10	3.5518	4.3476	2.2330	1.1046	2.1619	3.7983	4.3859	2.5463	1.8715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.757	C1	C3	O5	114.319
C1	C3	H8	115.628	Cl2	C1	C3	110.622
Cl2	C1	H6	107.862	Cl2	C1	H7	106.523
C3	C1	H6	110.730	C3	C1	H7	111.672
C3	C4	O5	59.212	C3	C4	H9	119.182
C3	C4	H10	119.284	C3	O5	C4	61.460
C4	C3	O5	59.329	C4	C3	H8	118.738
O5	C3	H8	115.330	O5	C4	H9	115.612
O5	C4	H10	115.454	H6	C1	H7	109.270
H9	C4	H10	115.732

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

using model chemistry: PBEPBE/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	-0.036
2	Cl	-0.128
3	C	0.011
4	C	0.120
5	O	-0.241
6	H	0.074
7	H	0.089
8	H	0.023
9	H	0.041
10	H	0.046

	x	y	z	Total
	0.510	0.298	-0.057	0.594
CHELPG
AIM
ESP

	x	y	z
x	8.210	0.197	-0.251
y	0.197	6.153	-0.072
z	-0.251	-0.072	5.620

<r²>	174.270
(<r²>)^1/2	13.201

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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