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	hartrees
Energy at 0K	-652.579286
Energy at 298.15K	-652.585461
Nuclear repulsion energy	215.053014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3072	25.46
2	A	3181	3043	7.58
3	A	3150	3014	11.39
4	A	3121	2986	20.61
5	A	3115	2980	12.03
6	A	1558	1490	2.53
7	A	1510	1445	7.67
8	A	1463	1399	3.72
9	A	1325	1268	28.86
10	A	1295	1238	3.40
11	A	1222	1169	4.80
12	A	1184	1133	1.28
13	A	1156	1106	0.64
14	A	1129	1080	5.66
15	A	1082	1035	0.23
16	A	1004	961	31.41
17	A	903	864	22.13
18	A	890	852	2.59
19	A	841	805	13.66
20	A	763	730	59.94
21	A	411	393	0.20
22	A	372	356	3.73
23	A	210	201	12.24
24	A	90	86	7.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	-0.717	-0.266
Cl2	-1.896	0.228	0.033
C3	0.771	-0.108	0.467
C4	1.666	0.843	-0.195
O5	2.049	-0.520	-0.009
H6	-0.209	-0.727	-1.342
H7	-0.586	-1.738	0.074
H8	0.673	-0.069	1.553
H9	1.468	1.138	-1.226
H10	2.217	1.569	0.404

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8005	1.5039	2.5840	2.4633	1.0920	1.0926	2.2050	2.7974	3.5329
Cl2	1.8005		2.7227	3.6213	4.0154	2.3763	2.3627	2.9991	3.7051	4.3410
C3	1.5039	2.7227		1.4638	1.4244	2.1484	2.1566	1.0912	2.2142	2.2147
C4	2.5840	3.6213	1.4638		1.4285	2.7015	3.4354	2.2069	1.0904	1.0897
O5	2.4633	4.0154	1.4244	1.4285		2.6309	2.9037	2.1298	2.1371	2.1358
H6	1.0920	2.3763	2.1484	2.7015	2.6309		1.7797	3.0970	2.5108	3.7685
H7	1.0926	2.3627	2.1566	3.4354	2.9037	1.7797		2.5607	3.7649	4.3467
H8	2.2050	2.9991	1.0912	2.2069	2.1298	3.0970	2.5607		3.1318	2.5268
H9	2.7974	3.7051	2.2142	1.0904	2.1371	2.5108	3.7649	3.1318		1.8440
H10	3.5329	4.3410	2.2147	1.0897	2.1358	3.7685	4.3467	2.5268	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.078	C1	C3	O5	114.504
C1	C3	H8	115.437	Cl2	C1	C3	110.648
Cl2	C1	H6	107.962	Cl2	C1	H7	106.946
C3	C1	H6	110.709	C3	C1	H7	111.329
C3	C4	O5	58.993	C3	C4	H9	119.471
C3	C4	H10	119.584	C3	O5	C4	61.742
C4	C3	O5	59.265	C4	C3	H8	118.760
O5	C3	H8	115.055	O5	C4	H9	115.429
O5	C4	H10	115.370	H6	C1	H7	109.113
H9	C4	H10	115.519

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.453	-0.385
2	Cl	-0.067	-0.145
3	C	0.081	0.138
4	C	-0.146	-0.201
5	O	-0.432	-0.265
6	H	0.227	0.209
7	H	0.232	0.222
8	H	0.192	0.117
9	H	0.182	0.166
10	H	0.185	0.144

	x	y	z	Total
	0.515	0.396	-0.115	0.660
CHELPG
AIM
ESP	0.583	0.310	-0.117	0.671

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	172.762
(<r²>)^1/2	13.144

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

using model chemistry: B3PW91/6-31G*

States and conformations

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