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	hartrees
Energy at 0K	-643.512540
Energy at 298.15K	-643.518830
Nuclear repulsion energy	213.410099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3079	0.05
2	A	3742	3056	1.48
3	A	3682	3007	4.95
4	A	3615	2952	0.83
5	A	3614	2951	9.87
6	A	1818	1484	0.20
7	A	1767	1443	2.18
8	A	1695	1384	1.21
9	A	1537	1255	35.64
10	A	1465	1196	11.86
11	A	1410	1152	4.00
12	A	1393	1138	3.06
13	A	1356	1107	1.99
14	A	1277	1043	1.12
15	A	1254	1024	5.22
16	A	1205	984	1.31
17	A	1159	947	6.19
18	A	1016	830	0.62
19	A	997	814	6.88
20	A	937	765	32.30
21	A	465	380	0.28
22	A	407	332	2.95
23	A	227	185	9.57
24	A	80	65	6.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.414	-0.780	-0.237
Cl2	-1.887	0.249	0.025
C3	0.801	-0.181	0.481
C4	1.620	0.879	-0.160
O5	2.088	-0.473	-0.081
H6	-0.238	-0.839	-1.312
H7	-0.645	-1.774	0.146
H8	0.737	-0.203	1.568
H9	1.345	1.242	-1.149
H10	2.129	1.609	0.465

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8162	1.5330	2.6257	2.5247	1.0904	1.0907	2.2174	2.8305	3.5589
Cl2	1.8162		2.7601	3.5682	4.0412	2.3850	2.3775	3.0778	3.5791	4.2630
C3	1.5330	2.7601		1.4852	1.4345	2.1742	2.1782	1.0892	2.2306	2.2288
C4	2.6257	3.5682	1.4852		1.4332	2.7802	3.5026	2.2223	1.0880	1.0877
O5	2.5247	4.0412	1.4345	1.4332		2.6564	3.0353	2.1490	2.1522	2.1533
H6	1.0904	2.3850	2.1742	2.7802	2.6564		1.7794	3.1065	2.6195	3.8409
H7	1.0907	2.3775	2.1782	3.5026	3.0353	1.7794		2.5309	3.8388	4.3873
H8	2.2174	3.0778	1.0892	2.2223	2.1490	3.1065	2.5309		3.1366	2.5372
H9	2.8305	3.5791	2.2306	1.0880	2.1522	2.6195	3.8388	3.1366		1.8313
H10	3.5589	4.2630	2.2288	1.0877	2.1533	3.8409	4.3873	2.5372	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.902	C1	C3	O5	116.561
C1	C3	H8	114.414	Cl2	C1	C3	110.712
Cl2	C1	H6	107.645	Cl2	C1	H7	107.088
C3	C1	H6	110.815	C3	C1	H7	111.118
C3	C4	O5	58.850	C3	C4	H9	119.394
C3	C4	H10	119.242	C3	O5	C4	62.387
C4	C3	O5	58.764	C4	C3	H8	118.550
O5	C3	H8	116.085	O5	C4	H9	116.563
O5	C4	H10	116.674	H6	C1	H7	109.328
H9	C4	H10	114.639

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

using model chemistry: HF/STO-3G

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	-0.061
2	Cl	-0.179
3	C	0.033
4	C	-0.041
5	O	-0.205
6	H	0.104
7	H	0.104
8	H	0.084
9	H	0.080
10	H	0.083

	x	y	z	Total
	1.018	-0.259	-0.062	1.053
CHELPG
AIM
ESP

	x	y	z
x	4.064	-0.033	-0.373
y	-0.033	3.100	-0.191
z	-0.373	-0.191	2.462

<r²>	172.851
(<r²>)^1/2	13.147

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

using model chemistry: HF/STO-3G

States and conformations

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