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	hartrees
Energy at 0K	-50.746458
Energy at 298.15K	-50.752470
Nuclear repulsion energy	91.489344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3128	27.05
2	A	3171	3091	12.07
3	A	3143	3063	7.77
4	A	3093	3014	17.30
5	A	3082	3003	14.94
6	A	1517	1478	1.96
7	A	1498	1459	7.67
8	A	1426	1390	0.93
9	A	1300	1267	31.02
10	A	1257	1225	0.70
11	A	1212	1181	1.53
12	A	1150	1120	6.17
13	A	1136	1107	2.30
14	A	1072	1045	3.05
15	A	1044	1018	0.68
16	A	944	920	16.23
17	A	891	868	2.36
18	A	791	771	36.13
19	A	741	722	11.54
20	A	675	658	67.73
21	A	399	388	0.17
22	A	348	339	4.59
23	A	197	192	18.17
24	A	82	80	10.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	-0.672	-0.251
Cl2	-2.304	0.422	0.059
C3	0.413	-0.102	0.489
C4	1.346	0.857	-0.178
O5	1.743	-0.594	-0.038
H6	-0.623	-0.677	-1.332
H7	-1.058	-1.663	0.108
H8	0.345	-0.096	1.576
H9	1.146	1.170	-1.202
H10	1.931	1.544	0.430

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.9034	1.5135	2.6176	2.5301	1.0910	1.0911	2.2199	2.8274	3.5643
Cl2	1.9034		2.8003	3.6835	4.1731	2.4424	2.4294	3.0959	3.7482	4.3962
C3	1.5135	2.8003		1.4952	1.5124	2.1725	2.1790	1.0885	2.2391	2.2390
C4	2.6176	3.6835	1.4952		1.5108	2.7497	3.4948	2.2336	1.0886	1.0875
O5	2.5301	4.1731	1.5124	1.5108		2.6976	3.0013	2.1920	2.1960	2.1960
H6	1.0910	2.4424	2.1725	2.7497	2.6976		1.7982	3.1185	2.5608	3.8150
H7	1.0911	2.4294	2.1790	3.4948	3.0013	1.7982		2.5645	3.8209	4.3953
H8	2.2199	3.0959	1.0885	2.2336	2.1920	3.1185	2.5645		3.1558	2.5529
H9	2.8274	3.7482	2.2391	1.0886	2.1960	2.5608	3.8209	3.1558		1.8485
H10	3.5643	4.3962	2.2390	1.0875	2.1960	3.8150	4.3953	2.5529	1.8485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.918	C1	C3	O5	113.467
C1	C3	H8	116.153	Cl2	C1	C3	109.549
Cl2	C1	H6	106.100	Cl2	C1	H7	105.190
C3	C1	H6	112.029	C3	C1	H7	112.548
C3	C4	O5	60.412	C3	C4	H9	119.294
C3	C4	H10	119.365	C3	O5	C4	59.285
C4	C3	O5	60.303	C4	C3	H8	118.801
O5	C3	H8	113.874	O5	C4	H9	114.324
O5	C4	H10	114.399	H6	C1	H7	110.984
H9	C4	H10	116.304

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

using model chemistry: B3LYP/CEP-121G

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	-0.569
2	Cl	-0.034
3	C	0.198
4	C	-0.220
5	O	-0.302
6	H	0.213
7	H	0.218
8	H	0.181
9	H	0.158
10	H	0.157

	x	y	z	Total
	0.405	0.579	-0.027	0.707
CHELPG
AIM
ESP

	x	y	z
x	8.791	-0.421	-0.490
y	-0.421	6.430	-0.062
z	-0.490	-0.062	5.377

<r²>	118.753
(<r²>)^1/2	10.897

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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