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	hartrees
Energy at 0K	-652.648591
Energy at 298.15K	-652.654772
Nuclear repulsion energy	215.318147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3075	28.53
2	A	3167	3048	10.30
3	A	3134	3017	11.96
4	A	3101	2986	14.53
5	A	3100	2985	25.96
6	A	1544	1486	2.79
7	A	1494	1439	7.97
8	A	1455	1401	3.38
9	A	1324	1274	31.92
10	A	1290	1242	2.12
11	A	1224	1178	5.42
12	A	1180	1136	0.97
13	A	1148	1106	1.22
14	A	1128	1086	5.82
15	A	1079	1039	0.52
16	A	999	962	36.33
17	A	892	859	13.16
18	A	884	851	13.98
19	A	835	804	16.23
20	A	755	726	63.91
21	A	411	395	0.32
22	A	372	358	3.81
23	A	209	201	12.08
24	A	90	87	7.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.389	-0.720	-0.261
Cl2	-1.893	0.229	0.032
C3	0.772	-0.112	0.467
C4	1.658	0.845	-0.190
O5	2.049	-0.516	-0.017
H6	-0.210	-0.731	-1.336
H7	-0.588	-1.735	0.081
H8	0.685	-0.084	1.553
H9	1.455	1.143	-1.218
H10	2.209	1.565	0.411

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8022	1.4994	2.5778	2.4584	1.0894	1.0900	2.2023	2.7903	3.5246
Cl2	1.8022		2.7220	3.6112	4.0117	2.3720	2.3585	3.0097	3.6894	4.3312
C3	1.4994	2.7220		1.4611	1.4236	2.1446	2.1524	1.0892	2.2095	2.2095
C4	2.5778	3.6112	1.4611		1.4265	2.6995	3.4319	2.2018	1.0884	1.0875
O5	2.4584	4.0117	1.4236	1.4265		2.6243	2.9066	2.1234	2.1316	2.1299
H6	1.0894	2.3720	2.1446	2.6995	2.6243		1.7773	3.0928	2.5099	3.7650
H7	1.0900	2.3585	2.1524	3.4319	2.9066	1.7773		2.5525	3.7611	4.3387
H8	2.2023	3.0097	1.0892	2.2018	2.1234	3.0928	2.5525		3.1261	2.5189
H9	2.7903	3.6894	2.2095	1.0884	2.1316	2.5099	3.7611	3.1261		1.8432
H10	3.5246	4.3312	2.2095	1.0875	2.1299	3.7650	4.3387	2.5189	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.080	C1	C3	O5	114.474
C1	C3	H8	115.678	Cl2	C1	C3	110.730
Cl2	C1	H6	107.666	Cl2	C1	H7	106.666
C3	C1	H6	110.874	C3	C1	H7	111.470
C3	C4	O5	59.061	C3	C4	H9	119.420
C3	C4	H10	119.487	C3	O5	C4	61.682
C4	C3	O5	59.258	C4	C3	H8	118.663
O5	C3	H8	114.702	O5	C4	H9	115.244
O5	C4	H10	115.156	H6	C1	H7	109.272
H9	C4	H10	115.792

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

using model chemistry: B3PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.544
2	Cl	-0.082
3	C	-0.067
4	C	-0.279
5	O	-0.284
6	H	0.277
7	H	0.284
8	H	0.239
9	H	0.226
10	H	0.229

	x	y	z	Total
	0.576	0.412	-0.082	0.713
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	172.694
(<r²>)^1/2	13.141

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

using model chemistry: B3PW91/6-311G*

States and conformations

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