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	hartrees
Energy at 0K	-647.544197
Energy at 298.15K	-647.550510
Nuclear repulsion energy	212.474909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3426	3103	11.41
2	A	3398	3077	0.76
3	A	3375	3057	3.01
4	A	3327	3013	7.05
5	A	3319	3006	5.05
6	A	1674	1516	1.67
7	A	1642	1487	10.94
8	A	1550	1403	0.84
9	A	1396	1264	41.60
10	A	1345	1218	3.25
11	A	1317	1192	6.40
12	A	1274	1154	8.32
13	A	1258	1140	2.03
14	A	1167	1057	3.80
15	A	1139	1032	1.80
16	A	1031	934	13.14
17	A	971	879	4.38
18	A	914	827	7.56
19	A	844	764	20.04
20	A	711	644	99.63
21	A	453	410	0.74
22	A	375	340	5.20
23	A	221	200	21.63
24	A	89	81	13.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	-0.789	-0.248
Cl2	-1.910	0.229	0.024
C3	0.782	-0.131	0.493
C4	1.588	0.896	-0.180
O5	2.102	-0.482	-0.052
H6	-0.165	-0.799	-1.309
H7	-0.570	-1.769	0.123
H8	0.715	-0.132	1.561
H9	1.331	1.188	-1.178
H10	2.107	1.621	0.411

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8971	1.4912	2.5549	2.4606	1.0741	1.0740	2.1912	2.7457	3.4915
Cl2	1.8971		2.7560	3.5662	4.0744	2.4237	2.4073	3.0632	3.5870	4.2688
C3	1.4912	2.7560		1.4682	1.4701	2.1429	2.1560	1.0701	2.1984	2.1980
C4	2.5549	3.5662	1.4682		1.4760	2.6868	3.4417	2.2021	1.0709	1.0700
O5	2.4606	4.0744	1.4701	1.4760		2.6115	2.9702	2.1557	2.1566	2.1534
H6	1.0741	2.4237	2.1429	2.6868	2.6115		1.7757	3.0755	2.4908	3.7386
H7	1.0740	2.4073	2.1560	3.4417	2.9702	1.7757		2.5300	3.7478	4.3289
H8	2.1912	3.0632	1.0701	2.2021	2.1557	3.0755	2.5300		3.1022	2.5167
H9	2.7457	3.5870	2.1984	1.0709	2.1566	2.4908	3.7478	3.1022		1.8201
H10	3.4915	4.2688	2.1980	1.0700	2.1534	3.7386	4.3289	2.5167	1.8201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	119.376	C1	C3	O5	112.382
C1	C3	H8	116.666	Cl2	C1	C3	108.262
Cl2	C1	H6	105.979	Cl2	C1	H7	104.820
C3	C1	H6	112.284	C3	C1	H7	113.374
C3	C4	O5	59.909	C3	C4	H9	119.121
C3	C4	H10	119.146	C3	O5	C4	59.783
C4	C3	O5	60.308	C4	C3	H8	119.517
O5	C3	H8	115.217	O5	C4	H9	114.791
O5	C4	H10	114.570	H6	C1	H7	111.508
H9	C4	H10	116.460

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	C	-0.533	-0.118	-0.286
2	Cl	-0.098	-0.218	-0.252
3	C	-0.029	0.111	0.100
4	C	-0.151	-0.069	-0.129
5	O	-0.541	-0.354	-0.387
6	H	0.295	0.140	0.226
7	H	0.297	0.153	0.228
8	H	0.269	0.111	0.168
9	H	0.243	0.133	0.178
10	H	0.249	0.111	0.155

	x	y	z	Total
	0.666	0.464	0.028	0.813
CHELPG	0.550	-0.468	0.161	0.740
AIM
ESP	0.729	0.395	0.026	0.829

	x	y	z
x	7.325	-0.318	-0.525
y	-0.318	5.309	-0.177
z	-0.525	-0.177	4.363

<r²>	175.519
(<r²>)^1/2	13.248

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

using model chemistry: HF/3-21G

States and conformations

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