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	hartrees
Energy at 0K	-652.714621
Energy at 298.15K	-652.720821
Nuclear repulsion energy	215.320355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3092	15.65
2	A	3191	3057	4.76
3	A	3162	3030	8.01
4	A	3125	2995	19.32
5	A	3115	2985	10.43
6	A	1532	1468	5.46
7	A	1471	1410	8.01
8	A	1441	1381	2.79
9	A	1300	1246	17.73
10	A	1270	1217	7.52
11	A	1208	1157	3.59
12	A	1167	1118	1.57
13	A	1150	1102	0.87
14	A	1115	1068	6.29
15	A	1066	1022	0.29
16	A	995	954	33.46
17	A	893	856	24.23
18	A	880	843	3.12
19	A	836	801	14.47
20	A	766	734	56.26
21	A	412	395	0.50
22	A	374	358	3.28
23	A	212	203	11.38
24	A	88	85	6.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.392	-0.727	0.265
Cl2	1.886	0.231	-0.033
C3	-0.765	-0.112	-0.464
C4	-1.652	0.847	0.194
O5	-2.049	-0.515	0.010
H6	0.213	-0.738	1.344
H7	0.594	-1.743	-0.088
H8	-0.671	-0.075	-1.552
H9	-1.454	1.136	1.228
H10	-2.200	1.572	-0.409

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7999	1.4996	2.5806	2.4636	1.0935	1.0943	2.2039	2.7935	3.5298
Cl2	1.7999		2.7083	3.5988	4.0060	2.3741	2.3597	2.9904	3.6834	4.3177
C3	1.4996	2.7083		1.4624	1.4267	2.1488	2.1559	1.0927	2.2122	2.2132
C4	2.5806	3.5988	1.4624		1.4310	2.7044	3.4395	2.2046	1.0918	1.0909
O5	2.4636	4.0060	1.4267	1.4310		2.6357	2.9159	2.1286	2.1364	2.1343
H6	1.0935	2.3741	2.1488	2.7044	2.6357		1.7900	3.0996	2.5108	3.7729
H7	1.0943	2.3597	2.1559	3.4395	2.9159	1.7900		2.5542	3.7697	4.3472
H8	2.2039	2.9904	1.0927	2.2046	2.1286	3.0996	2.5542		3.1317	2.5214
H9	2.7935	3.6834	2.2122	1.0918	2.1364	2.5108	3.7697	3.1317		1.8515
H10	3.5298	4.3177	2.2132	1.0909	2.1343	3.7729	4.3472	2.5214	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.199	C1	C3	O5	114.655
C1	C3	H8	115.567	Cl2	C1	C3	110.002
Cl2	C1	H6	107.764	Cl2	C1	H7	106.687
C3	C1	H6	110.953	C3	C1	H7	111.473
C3	C4	O5	59.074	C3	C4	H9	119.310
C3	C4	H10	119.470	C3	O5	C4	61.560
C4	C3	O5	59.366	C4	C3	H8	118.553
O5	C3	H8	114.677	O5	C4	H9	115.078
O5	C4	H10	114.957	H6	C1	H7	109.806
H9	C4	H10	116.050

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.158
2	Cl	-0.078
3	C	1.129
4	C	0.922
5	O	-0.636
6	H	-0.072
7	H	0.029
8	H	-0.456
9	H	-0.347
10	H	-0.334

	x	y	z	Total
	-0.418	0.387	0.109	0.580
CHELPG
AIM
ESP

	x	y	z
x	9.527	-0.060	-0.267
y	-0.060	7.509	0.037
z	-0.267	0.037	6.871

<r²>	172.205
(<r²>)^1/2	13.123

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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