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	hartrees
Energy at 0K	-652.693048
Energy at 298.15K	-652.699223
Nuclear repulsion energy	215.714729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3082	21.27
2	A	3176	3053	6.40
3	A	3144	3022	9.62
4	A	3106	2985	22.64
5	A	3105	2984	6.74
6	A	1525	1466	5.44
7	A	1462	1405	6.64
8	A	1429	1373	2.68
9	A	1291	1241	18.00
10	A	1258	1209	8.78
11	A	1195	1149	5.52
12	A	1159	1114	2.46
13	A	1138	1094	0.48
14	A	1113	1070	8.89
15	A	1057	1016	0.67
16	A	994	956	29.82
17	A	907	871	21.95
18	A	875	841	2.76
19	A	842	809	11.06
20	A	763	734	55.94
21	A	410	394	0.29
22	A	368	354	3.33
23	A	207	199	11.13
24	A	90	87	6.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	-0.723	-0.259
Cl2	-1.883	0.230	0.031
C3	0.771	-0.120	0.472
C4	1.647	0.846	-0.188
O5	2.043	-0.510	-0.024
H6	-0.201	-0.736	-1.338
H7	-0.594	-1.745	0.083
H8	0.682	-0.092	1.563
H9	1.425	1.152	-1.216
H10	2.196	1.573	0.417

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7952	1.4983	2.5728	2.4537	1.0960	1.0965	2.2063	2.7800	3.5239
Cl2	1.7952		2.7128	3.5903	3.9957	2.3750	2.3590	3.0052	3.6539	4.3117
C3	1.4983	2.7128		1.4621	1.4200	2.1444	2.1571	1.0951	2.2121	2.2138
C4	2.5728	3.5903	1.4621		1.4228	2.6909	3.4368	2.2082	1.0945	1.0936
O5	2.4537	3.9957	1.4200	1.4228		2.6101	2.9138	2.1314	2.1365	2.1349
H6	1.0960	2.3750	2.1444	2.6909	2.6101		1.7871	3.1001	2.4947	3.7627
H7	1.0965	2.3590	2.1571	3.4368	2.9138	1.7871		2.5595	3.7627	4.3479
H8	2.2063	3.0052	1.0951	2.2082	2.1314	3.1001	2.5595		3.1333	2.5246
H9	2.7800	3.6539	2.2121	1.0945	2.1365	2.4947	3.7627	3.1333		1.8540
H10	3.5239	4.3117	2.2138	1.0936	2.1349	3.7627	4.3479	2.5246	1.8540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.699	C1	C3	O5	114.424
C1	C3	H8	115.713	Cl2	C1	C3	110.587
Cl2	C1	H6	108.009	Cl2	C1	H7	106.834
C3	C1	H6	110.542	C3	C1	H7	111.537
C3	C4	O5	58.955	C3	C4	H9	119.129
C3	C4	H10	119.353	C3	O5	C4	61.902
C4	C3	O5	59.143	C4	C3	H8	118.736
O5	C3	H8	115.269	O5	C4	H9	115.531
O5	C4	H10	115.457	H6	C1	H7	109.196
H9	C4	H10	115.846

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

using model chemistry: B1B95/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	-0.023
2	Cl	-0.134
3	C	0.004
4	C	0.141
5	O	-0.271
6	H	0.075
7	H	0.090
8	H	0.029
9	H	0.042
10	H	0.047

	x	y	z	Total
	0.448	0.351	-0.063	0.573
CHELPG
AIM
ESP

	x	y	z
x	7.768	0.155	-0.285
y	0.155	5.942	-0.080
z	-0.285	-0.080	5.416

<r²>	171.211
(<r²>)^1/2	13.085

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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