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	hartrees
Energy at 0K	-50.656991
Energy at 298.15K	-50.663044
Nuclear repulsion energy	91.941307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3133	34.40
2	A	3231	3094	15.05
3	A	3205	3069	6.41
4	A	3163	3029	24.18
5	A	3143	3009	18.13
6	A	1523	1458	1.64
7	A	1495	1431	10.84
8	A	1440	1379	1.19
9	A	1305	1250	23.78
10	A	1271	1217	0.32
11	A	1215	1164	1.70
12	A	1165	1116	6.50
13	A	1146	1097	3.86
14	A	1089	1043	3.30
15	A	1056	1011	0.65
16	A	969	928	20.50
17	A	893	855	4.84
18	A	845	809	24.14
19	A	806	772	14.04
20	A	717	687	55.54
21	A	397	381	0.39
22	A	352	337	4.66
23	A	199	190	18.75
24	A	84	80	10.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.371	-0.752	-0.269
Cl2	-1.943	0.228	0.031
C3	0.779	-0.111	0.483
C4	1.670	0.885	-0.194
O5	2.122	-0.524	-0.017
H6	-0.197	-0.751	-1.351
H7	-0.579	-1.768	0.086
H8	0.691	-0.088	1.571
H9	1.464	1.176	-1.227
H10	2.211	1.617	0.410

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8772	1.5159	2.6169	2.5152	1.0962	1.0967	2.2254	2.8285	3.5688
Cl2	1.8772		2.7809	3.6798	4.1344	2.4331	2.4187	3.0678	3.7542	4.3969
C3	1.5159	2.7809		1.4979	1.4908	2.1746	2.1793	1.0918	2.2472	2.2453
C4	2.6169	3.6798	1.4979		1.4901	2.7393	3.4894	2.2408	1.0928	1.0926
O5	2.5152	4.1344	1.4908	1.4901		2.6849	2.9752	2.1817	2.1879	2.1853
H6	1.0962	2.4331	2.1746	2.7393	2.6849		1.8014	3.1255	2.5478	3.8095
H7	1.0967	2.4187	2.1793	3.4894	2.9752	1.8014		2.5772	3.8168	4.3988
H8	2.2254	3.0678	1.0918	2.2408	2.1817	3.1255	2.5772		3.1662	2.5623
H9	2.8285	3.7542	2.2472	1.0928	2.1879	2.5478	3.8168	3.1662		1.8527
H10	3.5688	4.3969	2.2453	1.0926	2.1853	3.8095	4.3988	2.5623	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.520	C1	C3	O5	113.542
C1	C3	H8	116.213	Cl2	C1	C3	109.624
Cl2	C1	H6	106.869	Cl2	C1	H7	105.833
C3	C1	H6	111.699	C3	C1	H7	112.055
C3	C4	O5	59.859	C3	C4	H9	119.497
C3	C4	H10	119.333	C3	O5	C4	60.334
C4	C3	O5	59.808	C4	C3	H8	118.986
O5	C3	H8	114.408	O5	C4	H9	114.924
O5	C4	H10	114.718	H6	C1	H7	110.458
H9	C4	H10	115.937

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

using model chemistry: B1B95/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	-0.498
2	Cl	-0.070
3	C	0.065
4	C	-0.319
5	O	-0.280
6	H	0.229
7	H	0.224
8	H	0.259
9	H	0.202
10	H	0.189

	x	y	z	Total
	0.311	0.682	-0.072	0.753
CHELPG
AIM
ESP

	x	y	z
x	8.003	-0.436	-0.547
y	-0.436	5.541	-0.063
z	-0.547	-0.063	4.459

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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