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	hartrees
Energy at 0K	-652.717484
Energy at 298.15K	-652.723723
HF Energy	-652.717484
Nuclear repulsion energy	215.641230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3072	18.68
2	A	3193	3050	5.00
3	A	3155	3013	9.94
4	A	3125	2985	10.75
5	A	3120	2980	17.74
6	A	1545	1476	4.54
7	A	1492	1424	9.15
8	A	1457	1392	2.35
9	A	1330	1270	28.92
10	A	1298	1240	2.14
11	A	1229	1174	4.54
12	A	1186	1132	1.17
13	A	1171	1118	1.24
14	A	1129	1078	5.92
15	A	1081	1032	0.13
16	A	1001	956	34.92
17	A	909	868	20.06
18	A	892	852	2.97
19	A	835	797	18.50
20	A	773	738	57.93
21	A	417	398	0.27
22	A	382	365	4.20
23	A	216	206	12.51
24	A	89	85	7.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.394	0.681	0.303
Cl2	-1.910	-0.216	-0.046
C3	0.755	0.058	-0.438
C4	1.719	-0.805	0.231
O5	2.041	0.546	-0.077
H6	-0.230	0.660	1.378
H7	-0.539	1.716	-0.004
H8	0.592	-0.071	-1.504
H9	1.584	-1.036	1.285
H10	2.253	-1.566	-0.332

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7952	1.5028	2.5846	2.4685	1.0880	1.0891	2.1918	2.7977	3.5299
Cl2	1.7952		2.7074	3.6862	4.0237	2.3697	2.3694	2.8993	3.8273	4.3852
C3	1.5028	2.7074		1.4566	1.4222	2.1518	2.1479	1.0862	2.2031	2.2116
C4	2.5846	3.6862	1.4566		1.4234	2.6943	3.3929	2.1952	1.0875	1.0867
O5	2.4685	4.0237	1.4222	1.4234		2.6994	2.8340	2.1257	2.1372	2.1380
H6	1.0880	2.3697	2.1518	2.6943	2.6994		1.7667	3.0849	2.4846	3.7473
H7	1.0891	2.3694	2.1479	3.3929	2.8340	1.7667		2.5936	3.7072	4.3215
H8	2.1918	2.8993	1.0862	2.1952	2.1257	3.0849	2.5936		3.1137	2.5228
H9	2.7977	3.8273	2.2031	1.0875	2.1372	2.4846	3.7072	3.1137		1.8290
H10	3.5299	4.3852	2.2116	1.0867	2.1380	3.7473	4.3215	2.5228	1.8290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.692	C1	C3	O5	115.084
C1	C3	H8	114.732	Cl2	C1	C3	110.035
Cl2	C1	H6	108.027	Cl2	C1	H7	107.947
C3	C1	H6	111.308	C3	C1	H7	110.928
C3	C4	O5	59.171	C3	C4	H9	119.270
C3	C4	H10	120.117	C3	O5	C4	61.579
C4	C3	O5	59.250	C4	C3	H8	118.656
O5	C3	H8	115.214	O5	C4	H9	116.036
O5	C4	H10	116.170	H6	C1	H7	108.483
H9	C4	H10	114.537

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

using model chemistry: wB97X-D/TZVP

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	-0.249
2	Cl	-0.126
3	C	-0.008
4	C	-0.126
5	O	-0.254
6	H	0.165
7	H	0.174
8	H	0.166
9	H	0.128
10	H	0.129

	x	y	z	Total
	0.387	-0.443	0.092	0.595
CHELPG
AIM
ESP

	x	y	z
x	8.325	-0.009	0.339
y	-0.009	6.505	-0.093
z	0.339	-0.093	5.862

<r²>	171.968
(<r²>)^1/2	13.114

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

using model chemistry: wB97X-D/TZVP

States and conformations

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