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	hartrees
Energy at 0K	-652.818051
Energy at 298.15K	-652.824220
HF Energy	-652.818051
Nuclear repulsion energy	214.710004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3076	16.59
2	A	3148	3046	5.09
3	A	3120	3018	7.90
4	A	3092	2991	19.19
5	A	3087	2987	10.35
6	A	1528	1479	3.13
7	A	1490	1441	6.50
8	A	1440	1393	5.02
9	A	1300	1258	22.90
10	A	1274	1232	5.21
11	A	1210	1171	3.99
12	A	1177	1138	0.99
13	A	1157	1120	1.28
14	A	1111	1075	4.18
15	A	1069	1034	0.57
16	A	980	948	31.36
17	A	888	859	2.28
18	A	858	830	25.76
19	A	813	787	17.36
20	A	731	707	59.17
21	A	407	394	0.25
22	A	369	357	3.35
23	A	212	205	11.49
24	A	92	89	6.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.716	0.270
Cl2	1.901	0.227	-0.035
C3	-0.775	-0.107	-0.460
C4	-1.670	0.840	0.198
O5	-2.054	-0.518	-0.000
H6	0.214	-0.722	1.342
H7	0.579	-1.730	-0.072
H8	-0.666	-0.057	-1.540
H9	-1.475	1.130	1.225
H10	-2.208	1.569	-0.398

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8067	1.5043	2.5830	2.4676	1.0860	1.0868	2.1970	2.7922	3.5243
Cl2	1.8067		2.7303	3.6310	4.0252	2.3754	2.3620	2.9894	3.7149	4.3382
C3	1.5043	2.7303		1.4597	1.4202	2.1456	2.1492	1.0861	2.2044	2.2061
C4	2.5830	3.6310	1.4597		1.4258	2.7015	3.4259	2.1979	1.0852	1.0846
O5	2.4676	4.0252	1.4202	1.4258		2.6436	2.8995	2.1233	2.1343	2.1309
H6	1.0860	2.3754	2.1456	2.7015	2.6436		1.7742	3.0855	2.5087	3.7608
H7	1.0868	2.3620	2.1492	3.4259	2.8995	1.7742		2.5506	3.7520	4.3312
H8	2.1970	2.9894	1.0861	2.1979	2.1233	3.0855	2.5506		3.1155	2.5147
H9	2.7922	3.7149	2.2044	1.0852	2.1343	2.5087	3.7520	3.1155		1.8350
H10	3.5243	4.3382	2.2061	1.0846	2.1309	3.7608	4.3312	2.5147	1.8350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.249	C1	C3	O5	115.052
C1	C3	H8	115.069	Cl2	C1	C3	110.772
Cl2	C1	H6	107.793	Cl2	C1	H7	106.781
C3	C1	H6	110.823	C3	C1	H7	111.059
C3	C4	O5	58.956	C3	C4	H9	119.309
C3	C4	H10	119.508	C3	O5	C4	61.713
C4	C3	O5	59.331	C4	C3	H8	118.652
O5	C3	H8	115.165	O5	C4	H9	115.748
O5	C4	H10	115.495	H6	C1	H7	109.475
H9	C4	H10	115.486

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.163
2	Cl	-0.274
3	C	0.342
4	C	-0.502
5	O	-0.657
6	H	0.208
7	H	0.174
8	H	0.320
9	H	0.270
10	H	0.282

	x	y	z	Total
	-0.404	0.435	0.132	0.609
CHELPG
AIM
ESP

	x	y	z
x	9.809	-0.047	-0.268
y	-0.047	7.682	0.028
z	-0.268	0.028	7.057

<r²>	173.901
(<r²>)^1/2	13.187

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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