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	hartrees
Energy at 0K	-652.687566
Energy at 298.15K	-652.693755
Nuclear repulsion energy	215.777228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3064	19.17
2	A	3154	3033	6.63
3	A	3125	3005	8.68
4	A	3096	2977	21.64
5	A	3090	2972	10.54
6	A	1528	1470	3.67
7	A	1482	1425	7.69
8	A	1442	1387	4.66
9	A	1302	1252	19.02
10	A	1274	1225	5.77
11	A	1207	1161	4.34
12	A	1173	1128	1.22
13	A	1155	1110	0.90
14	A	1118	1075	5.68
15	A	1069	1028	0.68
16	A	994	956	32.45
17	A	890	856	20.09
18	A	882	848	5.81
19	A	833	801	14.08
20	A	758	729	54.22
21	A	409	393	0.48
22	A	370	355	3.33
23	A	209	201	11.13
24	A	90	87	6.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.391	-0.721	0.264
Cl2	1.886	0.229	-0.033
C3	-0.767	-0.112	-0.464
C4	-1.652	0.843	0.194
O5	-2.047	-0.514	0.009
H6	0.212	-0.732	1.337
H7	0.590	-1.734	-0.080
H8	-0.671	-0.072	-1.546
H9	-1.451	1.134	1.221
H10	-2.195	1.569	-0.404

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7963	1.4976	2.5742	2.4600	1.0877	1.0883	2.1969	2.7834	3.5180
Cl2	1.7963		2.7097	3.5984	4.0030	2.3672	2.3526	2.9863	3.6779	4.3111
C3	1.4976	2.7097		1.4585	1.4224	2.1419	2.1499	1.0872	2.2037	2.2058
C4	2.5742	3.5984	1.4585		1.4256	2.6955	3.4272	2.1968	1.0864	1.0855
O5	2.4600	4.0030	1.4224	1.4256		2.6297	2.9072	2.1231	2.1303	2.1288
H6	1.0877	2.3672	2.1419	2.6955	2.6297		1.7764	3.0868	2.5021	3.7578
H7	1.0883	2.3526	2.1499	3.4272	2.9072	1.7764		2.5500	3.7526	4.3325
H8	2.1969	2.9863	1.0872	2.1968	2.1231	3.0868	2.5500		3.1172	2.5133
H9	2.7834	3.6779	2.2037	1.0864	2.1303	2.5021	3.7526	3.1172		1.8396
H10	3.5180	4.3111	2.2058	1.0855	2.1288	3.7578	4.3325	2.5133	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.098	C1	C3	O5	114.776
C1	C3	H8	115.491	Cl2	C1	C3	110.368
Cl2	C1	H6	107.787	Cl2	C1	H7	106.702
C3	C1	H6	110.891	C3	C1	H7	111.499
C3	C4	O5	59.090	C3	C4	H9	119.262
C3	C4	H10	119.516	C3	O5	C4	61.609
C4	C3	O5	59.302	C4	C3	H8	118.577
O5	C3	H8	114.899	O5	C4	H9	115.346
O5	C4	H10	115.270	H6	C1	H7	109.438
H9	C4	H10	115.771

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.097
2	Cl	-0.169
3	C	0.042
4	C	-0.007
5	O	-0.290
6	H	0.120
7	H	0.126
8	H	0.107
9	H	0.080
10	H	0.087

<r²>	171.628
(<r²>)^1/2	13.101

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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