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	hartrees
Energy at 0K	-650.918157
Energy at 298.15K	-650.924618
HF Energy	-650.918157
Nuclear repulsion energy	217.120758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3344	3031	24.47
2	A	3308	2999	10.57
3	A	3285	2977	7.21
4	A	3255	2950	24.35
5	A	3244	2941	17.98
6	A	1672	1516	4.95
7	A	1620	1469	7.78
8	A	1573	1425	3.19
9	A	1422	1289	34.67
10	A	1391	1261	4.92
11	A	1314	1191	7.74
12	A	1301	1179	0.51
13	A	1292	1171	7.27
14	A	1222	1108	7.51
15	A	1165	1056	0.50
16	A	1084	982	45.62
17	A	984	892	23.07
18	A	959	869	1.28
19	A	895	811	23.98
20	A	811	735	77.08
21	A	442	401	0.77
22	A	401	363	3.76
23	A	235	213	12.79
24	A	102	92	8.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.397	0.673	0.300
Cl2	-1.902	-0.216	-0.045
C3	0.753	0.044	-0.431
C4	1.725	-0.791	0.233
O5	2.018	0.548	-0.084
H6	-0.244	0.661	1.365
H7	-0.542	1.694	-0.014
H8	0.595	-0.089	-1.484
H9	1.619	-1.004	1.281
H10	2.275	-1.531	-0.318

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7820	1.5010	2.5789	2.4479	1.0760	1.0781	2.1789	2.7999	3.5185
Cl2	1.7820		2.6953	3.6826	3.9934	2.3467	2.3452	2.8847	3.8438	4.3877
C3	1.5010	2.6953		1.4435	1.4050	2.1452	2.1392	1.0725	2.1867	2.1931
C4	2.5789	3.6826	1.4435		1.4074	2.6955	3.3733	2.1722	1.0748	1.0742
O5	2.4479	3.9934	1.4050	1.4074		2.6883	2.8055	2.0948	2.1058	2.1079
H6	1.0760	2.3467	2.1452	2.6955	2.6883		1.7488	3.0632	2.4998	3.7394
H7	1.0781	2.3452	2.1392	3.3733	2.8055	1.7488		2.5759	3.6919	4.2933
H8	2.1789	2.8847	1.0725	2.1722	2.0948	3.0632	2.5759		3.0875	2.5022
H9	2.7999	3.8438	2.1867	1.0748	2.1058	2.4998	3.6919	3.0875		1.8075
H10	3.5185	4.3877	2.1931	1.0742	2.1079	3.7394	4.2933	2.5022	1.8075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	122.271	C1	C3	O5	114.732
C1	C3	H8	114.672	Cl2	C1	C3	110.071
Cl2	C1	H6	107.818	Cl2	C1	H7	107.603
C3	C1	H6	111.631	C3	C1	H7	111.023
C3	C4	O5	59.038	C3	C4	H9	119.811
C3	C4	H10	120.457	C3	O5	C4	61.765
C4	C3	O5	59.197	C4	C3	H8	118.642
O5	C3	H8	114.793	O5	C4	H9	115.416
O5	C4	H10	115.645	H6	C1	H7	108.553
H9	C4	H10	114.507

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

using model chemistry: HF/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	0.008
2	Cl	-0.185
3	C	0.168
4	C	0.110
5	O	-0.438
6	H	0.083
7	H	0.083
8	H	0.071
9	H	0.047
10	H	0.054

	x	y	z	Total
	0.428	-0.480	0.161	0.663
CHELPG
AIM
ESP

	x	y	z
x	8.256	-0.011	0.352
y	-0.011	6.489	-0.079
z	0.352	-0.079	5.898

<r²>	171.079
(<r²>)^1/2	13.080

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

using model chemistry: HF/Def2TZVPP

States and conformations

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