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	hartrees
Energy at 0K	-652.327517
Energy at 298.15K
HF Energy	-652.097100
Nuclear repulsion energy	214.710369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3077	23.06
2	A	3208	3045	7.55
3	A	3178	3017	10.33
4	A	3150	2990	17.55
5	A	3142	2982	11.69
6	A	1573	1493	1.53
7	A	1535	1457	6.28
8	A	1476	1401	3.40
9	A	1343	1274	32.78
10	A	1303	1236	2.18
11	A	1237	1174	4.21
12	A	1193	1133	1.10
13	A	1169	1110	0.85
14	A	1132	1075	4.34
15	A	1095	1039	0.10
16	A	1002	951	26.54
17	A	905	859	2.75
18	A	880	835	20.97
19	A	828	786	15.21
20	A	765	726	59.63
21	A	414	393	0.12
22	A	375	356	4.00
23	A	214	203	12.60
24	A	92	87	7.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	-0.718	-0.266
Cl2	-1.898	0.226	0.033
C3	0.769	-0.103	0.468
C4	1.663	0.848	-0.195
O5	2.055	-0.524	-0.008
H6	-0.203	-0.723	-1.340
H7	-0.578	-1.737	0.072
H8	0.671	-0.065	1.552
H9	1.466	1.138	-1.225
H10	2.214	1.573	0.399

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8045	1.5034	2.5827	2.4662	1.0895	1.0900	2.2041	2.7941	3.5309
Cl2	1.8045		2.7223	3.6215	4.0239	2.3787	2.3657	2.9985	3.7053	4.3417
C3	1.5034	2.7223		1.4641	1.4343	2.1444	2.1543	1.0887	2.2120	2.2136
C4	2.5827	3.6215	1.4641		1.4398	2.6946	3.4316	2.2063	1.0878	1.0870
O5	2.4662	4.0239	1.4343	1.4398		2.6296	2.9004	2.1350	2.1429	2.1418
H6	1.0895	2.3787	2.1444	2.6946	2.6296		1.7781	3.0918	2.5026	3.7598
H7	1.0900	2.3657	2.1543	3.4316	2.9004	1.7781		2.5587	3.7584	4.3422
H8	2.2041	2.9985	1.0887	2.2063	2.1350	3.0918	2.5587		3.1286	2.5275
H9	2.7941	3.7053	2.2120	1.0878	2.1429	2.5026	3.7584	3.1286		1.8401
H10	3.5309	4.3417	2.2136	1.0870	2.1418	3.7598	4.3422	2.5275	1.8401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.984	C1	C3	O5	114.149
C1	C3	H8	115.558	Cl2	C1	C3	110.436
Cl2	C1	H6	108.001	Cl2	C1	H7	107.037
C3	C1	H6	110.568	C3	C1	H7	111.337
C3	C4	O5	59.191	C3	C4	H9	119.449
C3	C4	H10	119.659	C3	O5	C4	61.247
C4	C3	O5	59.562	C4	C3	H8	118.860
O5	C3	H8	114.911	O5	C4	H9	115.235
O5	C4	H10	115.199	H6	C1	H7	109.339
H9	C4	H10	115.587

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

using model chemistry: B2PLYP/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
1	C	-0.397
2	Cl	-0.089
3	C	0.111
4	C	-0.100
5	O	-0.495
6	H	0.214
7	H	0.219
8	H	0.186
9	H	0.173
10	H	0.177

	x	y	z
x	7.592	0.086	-0.325
y	0.086	5.732	-0.116
z	-0.325	-0.116	5.211

<r²>	173.354
(<r²>)^1/2	13.166

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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