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	hartrees
Energy at 0K	-652.344842
Energy at 298.15K	-652.350897
Nuclear repulsion energy	213.794903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3076	26.50
2	A	3086	3058	7.36
3	A	3046	3018	12.23
4	A	3022	2994	12.48
5	A	3015	2987	21.75
6	A	1478	1465	2.40
7	A	1431	1418	6.92
8	A	1393	1381	4.07
9	A	1266	1255	25.65
10	A	1236	1225	3.62
11	A	1171	1161	4.16
12	A	1126	1116	0.56
13	A	1098	1088	2.80
14	A	1079	1069	4.72
15	A	1032	1023	0.52
16	A	955	947	31.10
17	A	857	849	5.77
18	A	841	833	23.38
19	A	800	793	13.10
20	A	716	710	63.24
21	A	397	394	0.14
22	A	360	356	3.74
23	A	201	199	11.74
24	A	89	88	6.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.385	-0.727	-0.260
Cl2	-1.904	0.228	0.031
C3	0.777	-0.116	0.476
C4	1.658	0.857	-0.188
O5	2.066	-0.518	-0.025
H6	-0.200	-0.732	-1.342
H7	-0.592	-1.748	0.084
H8	0.690	-0.091	1.569
H9	1.435	1.164	-1.217
H10	2.208	1.584	0.419

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8180	1.5050	2.5858	2.4714	1.0972	1.0976	2.2146	2.7933	3.5388
Cl2	1.8180		2.7400	3.6241	4.0405	2.3898	2.3733	3.0329	3.6859	4.3473
C3	1.5050	2.7400		1.4706	1.4400	2.1531	2.1659	1.0970	2.2215	2.2227
C4	2.5858	3.6241	1.4706		1.4428	2.7029	3.4526	2.2187	1.0964	1.0954
O5	2.4714	4.0405	1.4400	1.4428		2.6294	2.9311	2.1488	2.1549	2.1527
H6	1.0972	2.3898	2.1531	2.7029	2.6294		1.7941	3.1101	2.5065	3.7762
H7	1.0976	2.3733	2.1659	3.4526	2.9311	1.7941		2.5676	3.7789	4.3650
H8	2.2146	3.0329	1.0970	2.2187	2.1488	3.1101	2.5676		3.1449	2.5362
H9	2.7933	3.6859	2.2215	1.0964	2.1549	2.5065	3.7789	3.1449		1.8573
H10	3.5388	4.3473	2.2227	1.0954	2.1527	3.7762	4.3650	2.5362	1.8573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.684	C1	C3	O5	114.092
C1	C3	H8	115.783	Cl2	C1	C3	110.739
Cl2	C1	H6	107.537	Cl2	C1	H7	106.343
C3	C1	H6	110.697	C3	C1	H7	111.695
C3	C4	O5	59.236	C3	C4	H9	119.143
C3	C4	H10	119.322	C3	O5	C4	61.344
C4	C3	O5	59.420	C4	C3	H8	118.842
O5	C3	H8	115.096	O5	C4	H9	115.460
O5	C4	H10	115.338	H6	C1	H7	109.657
H9	C4	H10	115.856

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	-0.320
2	Cl	-0.093
3	C	-0.045
4	C	-0.067
5	O	-0.267
6	H	0.184
7	H	0.196
8	H	0.149
9	H	0.131
10	H	0.134

	x	y	z	Total
	0.638	0.355	-0.060	0.732
CHELPG
AIM
ESP

	x	y	z
x	8.686	0.014	-0.291
y	0.014	6.320	-0.043
z	-0.291	-0.043	5.651

<r²>	174.552
(<r²>)^1/2	13.212

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)-)