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	hartrees
Energy at 0K	-648.993402
Energy at 298.15K	-648.999309
Nuclear repulsion energy	209.439010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3120	19.15
2	A	3141	3113	2.65
3	A	3101	3073	5.14
4	A	3065	3037	4.14
5	A	3051	3023	10.49
6	A	1510	1497	3.11
7	A	1483	1469	8.88
8	A	1385	1372	0.33
9	A	1245	1233	18.15
10	A	1205	1194	3.29
11	A	1189	1178	3.55
12	A	1100	1090	1.33
13	A	1090	1080	18.80
14	A	1042	1032	1.87
15	A	1002	993	2.88
16	A	920	912	8.36
17	A	870	862	5.08
18	A	798	790	18.17
19	A	749	742	7.52
20	A	641	635	69.03
21	A	409	405	1.29
22	A	334	331	3.32
23	A	190	188	17.35
24	A	81	80	8.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	-0.788	-0.252
Cl2	-1.930	0.223	0.023
C3	0.780	-0.126	0.508
C4	1.595	0.913	-0.185
O5	2.138	-0.498	-0.052
H6	-0.136	-0.779	-1.333
H7	-0.565	-1.797	0.108
H8	0.698	-0.111	1.600
H9	1.308	1.214	-1.199
H10	2.110	1.666	0.420

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.9156	1.4968	2.5670	2.4897	1.0977	1.0978	2.2219	2.7523	3.5226
Cl2	1.9156		2.7755	3.5985	4.1326	2.4622	2.4397	3.0835	3.6001	4.3083
C3	1.4968	2.7755		1.4913	1.5158	2.1578	2.1822	1.0947	2.2333	2.2332
C4	2.5670	3.5985	1.4913		1.5173	2.6792	3.4779	2.2448	1.0957	1.0948
O5	2.4897	4.1326	1.5158	1.5173		2.6251	3.0035	2.2256	2.2213	2.2155
H6	1.0977	2.4622	2.1578	2.6792	2.6251		1.8155	3.1214	2.4652	3.7546
H7	1.0978	2.4397	2.1822	3.4779	3.0035	1.8155		2.5813	3.7792	4.3870
H8	2.2219	3.0835	1.0947	2.2448	2.2256	3.1214	2.5813		3.1558	2.5581
H9	2.7523	3.6001	2.2333	1.0957	2.2213	2.4652	3.7792	3.1558		1.8619
H10	3.5226	4.3083	2.2332	1.0948	2.2155	3.7546	4.3870	2.5581	1.8619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	118.425	C1	C3	O5	111.467
C1	C3	H8	117.199	Cl2	C1	C3	108.224
Cl2	C1	H6	106.407	Cl2	C1	H7	104.841
C3	C1	H6	111.624	C3	C1	H7	113.621
C3	C4	O5	60.499	C3	C4	H9	118.569
C3	C4	H10	118.636	C3	O5	C4	58.901
C4	C3	O5	60.600	C4	C3	H8	119.678
O5	C3	H8	116.043	O5	C4	H9	115.498
O5	C4	H10	115.066	H6	C1	H7	111.574
H9	C4	H10	116.422

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

using model chemistry: PBEPBE/3-21G

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	-0.558
2	Cl	-0.053
3	C	-0.064
4	C	-0.211
5	O	-0.367
6	H	0.274
7	H	0.281
8	H	0.238
9	H	0.227
10	H	0.232

	x	y	z	Total
	0.869	0.271	0.005	0.910
CHELPG
AIM
ESP

	x	y	z
x	8.082	-0.076	-0.342
y	-0.076	5.532	-0.141
z	-0.342	-0.141	4.690

<r²>	178.281
(<r²>)^1/2	13.352

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

using model chemistry: PBEPBE/3-21G

States and conformations

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