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	hartrees
Energy at 0K	-652.797678
Energy at 298.15K	-652.803843
HF Energy	-652.797678
Nuclear repulsion energy	214.340055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3073	20.26
2	A	3161	3052	5.93
3	A	3126	3018	9.37
4	A	3097	2990	9.71
5	A	3093	2986	20.35
6	A	1532	1479	2.60
7	A	1492	1440	7.26
8	A	1443	1393	3.79
9	A	1310	1265	28.61
10	A	1279	1234	2.75
11	A	1213	1171	4.02
12	A	1176	1136	1.27
13	A	1157	1117	1.43
14	A	1112	1073	4.36
15	A	1071	1034	0.70
16	A	979	945	30.83
17	A	891	860	2.36
18	A	856	826	25.02
19	A	812	784	18.76
20	A	730	705	61.70
21	A	408	394	0.07
22	A	372	359	4.16
23	A	211	203	12.73
24	A	92	89	7.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.382	-0.732	-0.262
Cl2	-1.903	0.229	0.032
C3	0.775	-0.113	0.466
C4	1.655	0.853	-0.191
O5	2.065	-0.512	-0.014
H6	-0.208	-0.744	-1.335
H7	-0.584	-1.741	0.089
H8	0.684	-0.082	1.548
H9	1.452	1.146	-1.217
H10	2.195	1.579	0.408

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8237	1.5005	2.5820	2.4692	1.0868	1.0875	2.1992	2.7932	3.5255
Cl2	1.8237		2.7349	3.6199	4.0374	2.3852	2.3717	3.0149	3.6959	4.3311
C3	1.5005	2.7349		1.4629	1.4331	2.1468	2.1538	1.0868	2.2085	2.2097
C4	2.5820	3.6199	1.4629		1.4361	2.7076	3.4383	2.2011	1.0863	1.0854
O5	2.4692	4.0374	1.4331	1.4361		2.6395	2.9222	2.1296	2.1385	2.1375
H6	1.0868	2.3852	2.1468	2.7076	2.6395		1.7789	3.0901	2.5184	3.7697
H7	1.0875	2.3717	2.1538	3.4383	2.9222	1.7789		2.5473	3.7667	4.3413
H8	2.1992	3.0149	1.0868	2.2011	2.1296	3.0901	2.5473		3.1222	2.5183
H9	2.7932	3.6959	2.2085	1.0863	2.1385	2.5184	3.7667	3.1222		1.8391
H10	3.5255	4.3311	2.2097	1.0854	2.1375	3.7697	4.3413	2.5183	1.8391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.211	C1	C3	O5	114.619
C1	C3	H8	115.496	Cl2	C1	C3	110.340
Cl2	C1	H6	107.348	Cl2	C1	H7	106.353
C3	C1	H6	111.134	C3	C1	H7	111.667
C3	C4	O5	59.245	C3	C4	H9	119.335
C3	C4	H10	119.512	C3	O5	C4	61.311
C4	C3	O5	59.444	C4	C3	H8	118.628
O5	C3	H8	114.670	O5	C4	H9	115.248
O5	C4	H10	115.221	H6	C1	H7	109.799
H9	C4	H10	115.740

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

using model chemistry: B3LYP/TZVP

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	-0.237
2	Cl	-0.132
3	C	0.009
4	C	-0.129
5	O	-0.261
6	H	0.161
7	H	0.171
8	H	0.163
9	H	0.127
10	H	0.129

	x	y	z	Total
	0.362	0.478	-0.073	0.604
CHELPG
AIM
ESP

	x	y	z
x	8.661	0.005	-0.331
y	0.005	6.628	-0.093
z	-0.331	-0.093	5.930

<r²>	174.162
(<r²>)^1/2	13.197

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

using model chemistry: B3LYP/TZVP

States and conformations

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