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	hartrees
Energy at 0K	-652.337574
Energy at 298.15K	-652.343623
Nuclear repulsion energy	213.767543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3074	32.44
2	A	3086	3054	10.26
3	A	3049	3017	14.02
4	A	3023	2991	15.18
5	A	3016	2985	26.68
6	A	1491	1476	2.05
7	A	1446	1431	7.15
8	A	1405	1390	3.79
9	A	1278	1265	29.22
10	A	1246	1233	2.74
11	A	1184	1172	4.65
12	A	1135	1123	0.49
13	A	1099	1088	3.31
14	A	1087	1075	3.85
15	A	1039	1028	0.40
16	A	960	950	32.23
17	A	861	852	4.88
18	A	841	833	25.59
19	A	801	793	13.63
20	A	718	711	63.71
21	A	398	393	0.12
22	A	360	356	3.67
23	A	201	199	11.74
24	A	87	86	6.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.386	-0.724	-0.261
Cl2	-1.906	0.228	0.032
C3	0.776	-0.112	0.473
C4	1.663	0.854	-0.190
O5	2.066	-0.520	-0.020
H6	-0.204	-0.733	-1.343
H7	-0.588	-1.747	0.082
H8	0.689	-0.084	1.566
H9	1.453	1.156	-1.223
H10	2.217	1.580	0.415

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8170	1.5045	2.5878	2.4724	1.0975	1.0979	2.2148	2.8001	3.5419
Cl2	1.8170		2.7391	3.6311	4.0423	2.3899	2.3746	3.0310	3.7039	4.3566
C3	1.5045	2.7391		1.4697	1.4401	2.1548	2.1650	1.0976	2.2229	2.2234
C4	2.5878	3.6311	1.4697		1.4420	2.7083	3.4511	2.2171	1.0968	1.0958
O5	2.4724	4.0423	1.4401	1.4420		2.6360	2.9257	2.1455	2.1526	2.1504
H6	1.0975	2.3899	2.1548	2.7083	2.6360		1.7912	3.1120	2.5151	3.7823
H7	1.0979	2.3746	2.1650	3.4511	2.9257	1.7912		2.5689	3.7810	4.3648
H8	2.2148	3.0310	1.0976	2.2171	2.1455	3.1120	2.5689		3.1469	2.5356
H9	2.8001	3.7039	2.2229	1.0968	2.1526	2.5151	3.7810	3.1469		1.8576
H10	3.5419	4.3566	2.2234	1.0958	2.1504	3.7823	4.3648	2.5356	1.8576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.926	C1	C3	O5	114.187
C1	C3	H8	115.796	Cl2	C1	C3	110.760
Cl2	C1	H6	107.596	Cl2	C1	H7	106.483
C3	C1	H6	110.846	C3	C1	H7	111.633
C3	C4	O5	59.275	C3	C4	H9	119.306
C3	C4	H10	119.427	C3	O5	C4	61.321
C4	C3	O5	59.404	C4	C3	H8	118.727
O5	C3	H8	114.771	O5	C4	H9	115.285
O5	C4	H10	115.164	H6	C1	H7	109.346
H9	C4	H10	115.821

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

using model chemistry: PBEPBE/6-311G*

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	-0.543
2	Cl	-0.077
3	C	-0.067
4	C	-0.281
5	O	-0.251
6	H	0.270
7	H	0.278
8	H	0.229
9	H	0.219
10	H	0.222

	x	y	z	Total
	0.655	0.360	-0.072	0.751
CHELPG
AIM
ESP

	x	y	z
x	8.613	0.019	-0.297
y	0.019	6.244	-0.044
z	-0.297	-0.044	5.593

<r²>	174.800
(<r²>)^1/2	13.221

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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