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	hartrees
Energy at 0K	-652.376537
Energy at 298.15K	-652.382585
HF Energy	-652.376537
Nuclear repulsion energy	214.454083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3070	20.44
2	A	3076	3038	7.00
3	A	3046	3009	9.44
4	A	3018	2981	22.22
5	A	3013	2976	10.41
6	A	1474	1456	3.28
7	A	1432	1415	7.24
8	A	1391	1374	5.23
9	A	1256	1241	16.29
10	A	1228	1213	6.12
11	A	1169	1155	3.55
12	A	1127	1114	0.96
13	A	1107	1094	1.37
14	A	1076	1063	4.37
15	A	1031	1019	0.62
16	A	955	943	29.11
17	A	855	845	3.86
18	A	841	831	25.57
19	A	800	790	12.32
20	A	728	719	51.30
21	A	396	391	0.25
22	A	359	355	3.19
23	A	202	200	10.59
24	A	88	87	5.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.402	0.684	0.304
Cl2	-1.911	-0.218	-0.046
C3	0.752	0.059	-0.439
C4	1.722	-0.811	0.231
O5	2.053	0.552	-0.077
H6	-0.239	0.669	1.388
H7	-0.555	1.726	-0.008
H8	0.580	-0.076	-1.512
H9	1.586	-1.049	1.293
H10	2.257	-1.579	-0.337

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7921	1.5072	2.5979	2.4874	1.0970	1.0988	2.1999	2.8162	3.5499
Cl2	1.7921		2.7052	3.6911	4.0375	2.3747	2.3702	2.8935	3.8354	4.3941
C3	1.5072	2.7052		1.4654	1.4374	2.1656	2.1610	1.0959	2.2185	2.2273
C4	2.5979	3.6911	1.4654		1.4361	2.7149	3.4171	2.2102	1.0961	1.0956
O5	2.4874	4.0375	1.4374	1.4361		2.7225	2.8603	2.1502	2.1581	2.1568
H6	1.0970	2.3747	2.1656	2.7149	2.7225		1.7803	3.1048	2.5075	3.7761
H7	1.0988	2.3702	2.1610	3.4171	2.8603	1.7803		2.6072	3.7383	4.3519
H8	2.1999	2.8935	1.0959	2.2102	2.1502	3.1048	2.6072		3.1349	2.5402
H9	2.8162	3.8354	2.2185	1.0961	2.1581	2.5075	3.7383	3.1349		1.8410
H10	3.5499	4.3941	2.2273	1.0956	2.1568	3.7761	4.3519	2.5402	1.8410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.837	C1	C3	O5	115.269
C1	C3	H8	114.451	Cl2	C1	C3	109.862
Cl2	C1	H6	108.146	Cl2	C1	H7	107.728
C3	C1	H6	111.558	C3	C1	H7	111.074
C3	C4	O5	59.380	C3	C4	H9	119.308
C3	C4	H10	120.160	C3	O5	C4	61.325
C4	C3	O5	59.295	C4	C3	H8	118.581
O5	C3	H8	115.502	O5	C4	H9	116.268
O5	C4	H10	116.193	H6	C1	H7	108.347
H9	C4	H10	114.280

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.083
2	Cl	-0.156
3	C	0.046
4	C	0.004
5	O	-0.285
6	H	0.111
7	H	0.115
8	H	0.097
9	H	0.072
10	H	0.079

	x	y	z	Total
	0.371	-0.381	0.093	0.540
CHELPG
AIM
ESP

	x	y	z
x	9.352	-0.124	0.266
y	-0.124	7.162	-0.060
z	0.266	-0.060	6.532

<r²>	173.363
(<r²>)^1/2	13.167

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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