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	hartrees
Energy at 0K	-652.282116
Energy at 298.15K	-652.288161
Nuclear repulsion energy	213.349795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3089	19.79
2	A	3095	3060	5.25
3	A	3061	3026	11.61
4	A	3032	2998	20.72
5	A	3027	2993	9.74
6	A	1482	1465	3.62
7	A	1439	1423	8.02
8	A	1397	1381	3.67
9	A	1267	1253	26.10
10	A	1239	1224	4.88
11	A	1172	1159	3.68
12	A	1128	1116	0.93
13	A	1104	1091	1.48
14	A	1078	1065	4.70
15	A	1036	1024	0.15
16	A	957	946	32.92
17	A	857	848	5.19
18	A	844	834	24.97
19	A	800	791	14.81
20	A	724	716	60.15
21	A	396	392	0.22
22	A	360	356	3.36
23	A	203	200	12.49
24	A	88	87	6.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.391	-0.721	0.269
Cl2	1.910	0.228	-0.034
C3	-0.772	-0.105	-0.468
C4	-1.674	0.853	0.197
O5	-2.069	-0.527	0.005
H6	0.207	-0.726	1.354
H7	0.586	-1.748	-0.074
H8	-0.672	-0.063	-1.562
H9	-1.479	1.141	1.238
H10	-2.229	1.582	-0.406

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8156	1.5091	2.5974	2.4819	1.0998	1.1003	2.2178	2.8110	3.5534
Cl2	1.8156		2.7372	3.6453	4.0498	2.3942	2.3784	3.0142	3.7328	4.3710
C3	1.5091	2.7372		1.4740	1.4437	2.1598	2.1679	1.0994	2.2281	2.2300
C4	2.5974	3.6453	1.4740		1.4481	2.7145	3.4558	2.2221	1.0983	1.0973
O5	2.4819	4.0498	1.4437	1.4481		2.6531	2.9228	2.1506	2.1572	2.1552
H6	1.0998	2.3942	2.1598	2.7145	2.6531		1.7959	3.1170	2.5178	3.7893
H7	1.1003	2.3784	2.1679	3.4558	2.9228	1.7959		2.5765	3.7853	4.3731
H8	2.2178	3.0142	1.0994	2.2221	2.1506	3.1170	2.5765		3.1535	2.5432
H9	2.8110	3.7328	2.2281	1.0983	2.1572	2.5178	3.7853	3.1535		1.8608
H10	3.5534	4.3710	2.2300	1.0973	2.1552	3.7893	4.3731	2.5432	1.8608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.074	C1	C3	O5	114.375
C1	C3	H8	115.577	Cl2	C1	C3	110.492
Cl2	C1	H6	107.878	Cl2	C1	H7	106.722
C3	C1	H6	110.779	C3	C1	H7	111.400
C3	C4	O5	59.205	C3	C4	H9	119.319
C3	C4	H10	119.561	C3	O5	C4	61.292
C4	C3	O5	59.504	C4	C3	H8	118.693
O5	C3	H8	114.811	O5	C4	H9	115.119
O5	C4	H10	115.013	H6	C1	H7	109.426
H9	C4	H10	115.889

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

using model chemistry: PBEPBE/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
1	C	-0.504
2	Cl	-0.009
3	C	0.078
4	C	-0.228
5	O	-0.282
6	H	0.216
7	H	0.226
8	H	0.172
9	H	0.163
10	H	0.167

	x	y	z	Total
	-0.453	0.457	0.139	0.658
CHELPG
AIM
ESP

	x	y	z
x	9.346	-0.075	-0.276
y	-0.075	7.082	0.037
z	-0.276	0.037	6.497

<r²>	175.616
(<r²>)^1/2	13.252

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

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

States and conformations

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