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	hartrees
Energy at 0K	-652.718368
Energy at 298.15K	-652.724512
Nuclear repulsion energy	213.903808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3086	18.93
2	A	3169	3056	5.17
3	A	3138	3025	10.12
4	A	3108	2996	18.14
5	A	3102	2991	11.27
6	A	1534	1479	3.19
7	A	1493	1440	7.34
8	A	1443	1392	3.60
9	A	1309	1262	32.66
10	A	1279	1233	3.52
11	A	1210	1167	4.26
12	A	1173	1131	1.42
13	A	1153	1112	0.81
14	A	1111	1071	5.02
15	A	1071	1033	0.24
16	A	982	947	33.56
17	A	887	855	2.85
18	A	863	832	25.29
19	A	813	784	19.29
20	A	734	708	64.82
21	A	406	391	0.25
22	A	369	356	3.68
23	A	211	203	13.26
24	A	91	87	7.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.721	0.269
Cl2	1.909	0.227	-0.034
C3	-0.773	-0.102	-0.465
C4	-1.674	0.849	0.198
O5	-2.063	-0.525	0.002
H6	0.212	-0.727	1.346
H7	0.581	-1.738	-0.076
H8	-0.673	-0.060	-1.549
H9	-1.488	1.132	1.233
H10	-2.226	1.572	-0.400

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8185	1.5064	2.5929	2.4735	1.0905	1.0911	2.2067	2.8074	3.5411
Cl2	1.8185		2.7367	3.6447	4.0434	2.3866	2.3727	3.0077	3.7373	4.3640
C3	1.5064	2.7367		1.4682	1.4354	2.1536	2.1587	1.0901	2.2171	2.2179
C4	2.5929	3.6447	1.4682		1.4410	2.7132	3.4429	2.2093	1.0892	1.0883
O5	2.4735	4.0434	1.4354	1.4410		2.6505	2.9103	2.1341	2.1426	2.1411
H6	1.0905	2.3866	2.1536	2.7132	2.6505		1.7828	3.0998	2.5220	3.7788
H7	1.0911	2.3727	2.1587	3.4429	2.9103	1.7828		2.5609	3.7723	4.3522
H8	2.2067	3.0077	1.0901	2.2093	2.1341	3.0998	2.5609		3.1346	2.5293
H9	2.8074	3.7373	2.2171	1.0892	2.1426	2.5220	3.7723	3.1346		1.8450
H10	3.5411	4.3640	2.2179	1.0883	2.1411	3.7788	4.3522	2.5293	1.8450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.298	C1	C3	O5	114.430
C1	C3	H8	115.458	Cl2	C1	C3	110.437
Cl2	C1	H6	107.607	Cl2	C1	H7	106.575
C3	C1	H6	111.039	C3	C1	H7	111.410
C3	C4	O5	59.120	C3	C4	H9	119.475
C3	C4	H10	119.606	C3	O5	C4	61.387
C4	C3	O5	59.493	C4	C3	H8	118.693
O5	C3	H8	114.654	O5	C4	H9	115.031
O5	C4	H10	114.957	H6	C1	H7	109.604
H9	C4	H10	115.838

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.404	-0.355
2	Cl	-0.049	-0.162
3	C	0.093	0.150
4	C	-0.138	-0.148
5	O	-0.342	-0.314
6	H	0.193	0.204
7	H	0.203	0.220
8	H	0.151	0.116
9	H	0.144	0.157
10	H	0.148	0.132

	x	y	z	Total
	-0.408	0.516	0.142	0.673
CHELPG
AIM
ESP	-0.489	0.434	0.137	0.668

	x	y	z
x	8.970	-0.018	-0.326
y	-0.018	6.837	0.031
z	-0.326	0.031	6.231

<r²>	175.226
(<r²>)^1/2	13.237

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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