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	hartrees
Energy at 0K	-649.500936
Energy at 298.15K	-649.507027
Nuclear repulsion energy	213.677597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3108	15.19
2	A	3210	3065	5.32
3	A	3191	3047	1.37
4	A	3154	3012	7.68
5	A	3132	2990	5.75
6	A	1556	1486	3.18
7	A	1532	1463	10.78
8	A	1434	1369	1.10
9	A	1318	1258	18.37
10	A	1257	1200	0.43
11	A	1231	1176	3.31
12	A	1151	1099	1.80
13	A	1138	1087	15.72
14	A	1090	1041	3.30
15	A	1049	1002	0.99
16	A	964	921	10.81
17	A	908	867	4.87
18	A	844	806	16.01
19	A	797	761	7.72
20	A	722	689	56.42
21	A	425	406	0.18
22	A	353	337	3.62
23	A	202	193	15.97
24	A	83	79	8.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.372	-0.752	-0.245
Cl2	-1.877	0.224	0.023
C3	0.766	-0.134	0.506
C4	1.578	0.897	-0.174
O5	2.090	-0.506	-0.068
H6	-0.155	-0.754	-1.312
H7	-0.584	-1.766	0.093
H8	0.702	-0.137	1.588
H9	1.288	1.209	-1.172
H10	2.110	1.626	0.424

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8134	1.4965	2.5543	2.4807	1.0894	1.0893	2.2114	2.7314	3.5019
Cl2	1.8134		2.7104	3.5252	4.0346	2.3887	2.3738	3.0383	3.5238	4.2457
C3	1.4965	2.7104		1.4785	1.4902	2.1303	2.1570	1.0837	2.2121	2.2166
C4	2.5543	3.5252	1.4785		1.4970	2.6501	3.4398	2.2230	1.0845	1.0833
O5	2.4807	4.0346	1.4902	1.4970		2.5787	2.9602	2.1917	2.1913	2.1876
H6	1.0894	2.3887	2.1303	2.6501	2.5787		1.7834	3.0865	2.4407	3.7165
H7	1.0893	2.3738	2.1570	3.4398	2.9602	1.7834		2.5575	3.7352	4.3439
H8	2.2114	3.0383	1.0837	2.2230	2.1917	3.0865	2.5575		3.1260	2.5388
H9	2.7314	3.5238	2.2121	1.0845	2.1913	2.4407	3.7352	3.1260		1.8432
H10	3.5019	4.2457	2.2166	1.0833	2.1876	3.7165	4.3439	2.5388	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	118.314	C1	C3	O5	112.315
C1	C3	H8	117.076	Cl2	C1	C3	109.573
Cl2	C1	H6	108.148	Cl2	C1	H7	107.078
C3	C1	H6	109.940	C3	C1	H7	112.100
C3	C4	O5	60.106	C3	C4	H9	118.524
C3	C4	H10	119.012	C3	O5	C4	59.334
C4	C3	O5	60.561	C4	C3	H8	119.569
O5	C3	H8	115.853	O5	C4	H9	115.245
O5	C4	H10	115.007	H6	C1	H7	109.885
H9	C4	H10	116.484

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

using model chemistry: B1B95/3-21G*

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
1	C	-0.521
2	Cl	-0.056
3	C	-0.070
4	C	-0.204
5	O	-0.420
6	H	0.274
7	H	0.279
8	H	0.248
9	H	0.233
10	H	0.239

	x	y	z	Total
	0.282	0.526	0.088	0.603
CHELPG
AIM
ESP

	x	y	z
x	7.309	0.067	-0.331
y	0.067	5.574	-0.186
z	-0.331	-0.186	4.830

<r²>	171.751
(<r²>)^1/2	13.105

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

using model chemistry: B1B95/3-21G*

States and conformations

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