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	hartrees
Energy at 0K	-50.737405
Energy at 298.15K	-50.743382
Nuclear repulsion energy	91.132850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3144	36.42
2	A	3211	3110	15.13
3	A	3182	3082	6.34
4	A	3136	3037	23.97
5	A	3123	3024	18.79
6	A	1517	1469	1.89
7	A	1495	1448	8.47
8	A	1427	1382	0.65
9	A	1295	1254	31.04
10	A	1259	1219	1.11
11	A	1211	1173	1.80
12	A	1154	1118	7.41
13	A	1137	1101	4.47
14	A	1071	1037	2.51
15	A	1045	1012	0.76
16	A	947	917	15.51
17	A	890	862	4.14
18	A	793	768	34.47
19	A	747	723	9.67
20	A	674	653	70.12
21	A	397	385	0.32
22	A	345	334	4.48
23	A	200	194	19.97
24	A	85	82	11.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.778	-0.652	0.270
Cl2	2.326	0.411	-0.067
C3	-0.408	-0.073	-0.485
C4	-1.380	0.845	0.197
O5	-1.735	-0.615	0.002
H6	0.630	-0.640	1.357
H7	1.043	-1.659	-0.080
H8	-0.315	-0.035	-1.573
H9	-1.213	1.134	1.238
H10	-1.978	1.535	-0.406

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.9082	1.5206	2.6277	2.5285	1.0970	1.0977	2.2301	2.8450	3.5829
Cl2	1.9082		2.8078	3.7408	4.1900	2.4517	2.4359	3.0727	3.8412	4.4612
C3	1.5206	2.8078		1.5004	1.5144	2.1884	2.1869	1.0928	2.2525	2.2484
C4	2.6277	3.7408	1.5004		1.5151	2.7547	3.4946	2.2446	1.0940	1.0940
O5	2.5285	4.1900	1.5144	1.5151		2.7262	2.9687	2.1987	2.2049	2.2015
H6	1.0970	2.4517	2.1884	2.7547	2.7262		1.8089	3.1372	2.5604	3.8257
H7	1.0977	2.4359	2.1869	3.4946	2.9687	1.8089		2.5906	3.8241	4.4077
H8	2.2301	3.0727	1.0928	2.2446	2.1987	3.1372	2.5906		3.1742	2.5668
H9	2.8450	3.8412	2.2525	1.0940	2.2049	2.5604	3.8241	3.1742		1.8575
H10	3.5829	4.4612	2.2484	1.0940	2.2015	3.8257	4.4077	2.5668	1.8575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.871	C1	C3	O5	112.836
C1	C3	H8	116.190	Cl2	C1	C3	109.426
Cl2	C1	H6	106.179	Cl2	C1	H7	105.048
C3	C1	H6	112.436	C3	C1	H7	112.271
C3	C4	O5	60.291	C3	C4	H9	119.684
C3	C4	H10	119.314	C3	O5	C4	59.375
C4	C3	O5	60.334	C4	C3	H8	119.059
O5	C3	H8	114.001	O5	C4	H9	114.396
O5	C4	H10	114.114	H6	C1	H7	111.018
H9	C4	H10	116.189

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

using model chemistry: B3LYP/CEP-31G

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	-0.480
2	Cl	-0.097
3	C	0.087
4	C	-0.321
5	O	-0.299
6	H	0.230
7	H	0.221
8	H	0.260
9	H	0.206
10	H	0.192

	x	y	z	Total
	-0.514	0.703	0.157	0.885
CHELPG
AIM
ESP

	x	y	z
x	8.511	0.660	-0.639
y	0.660	5.755	0.007
z	-0.639	0.007	4.550

<r²>	119.793
(<r²>)^1/2	10.945

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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