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	hartrees
Energy at 0K	-652.733371
Energy at 298.15K	-652.739610
HF Energy	-652.733371
Nuclear repulsion energy	216.085007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3071	18.67
2	A	3181	3041	5.96
3	A	3149	3011	9.51
4	A	3119	2981	21.54
5	A	3116	2979	9.64
6	A	1543	1475	4.98
7	A	1488	1423	8.67
8	A	1455	1391	3.01
9	A	1323	1265	23.79
10	A	1296	1239	3.36
11	A	1227	1173	4.65
12	A	1184	1132	1.00
13	A	1173	1121	0.92
14	A	1128	1078	6.19
15	A	1077	1030	0.10
16	A	1005	960	34.29
17	A	912	872	20.55
18	A	889	850	4.19
19	A	837	800	14.31
20	A	774	740	53.61
21	A	414	396	0.50
22	A	379	363	3.52
23	A	215	206	11.19
24	A	89	85	6.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.397	0.681	0.303
Cl2	-1.902	-0.217	-0.046
C3	0.751	0.056	-0.437
C4	1.715	-0.803	0.232
O5	2.036	0.547	-0.079
H6	-0.235	0.660	1.377
H7	-0.545	1.714	-0.005
H8	0.586	-0.077	-1.501
H9	1.582	-1.030	1.286
H10	2.250	-1.563	-0.329

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.7872	1.5014	2.5817	2.4658	1.0869	1.0881	2.1895	2.7943	3.5265
Cl2	1.7872		2.6960	3.6750	4.0116	2.3612	2.3600	2.8861	3.8176	4.3741
C3	1.5014	2.6960		1.4545	1.4209	2.1515	2.1483	1.0848	2.1998	2.2092
C4	2.5817	3.6750	1.4545		1.4221	2.6936	3.3913	2.1918	1.0861	1.0853
O5	2.4658	4.0116	1.4209	1.4221		2.7000	2.8338	2.1243	2.1346	2.1353
H6	1.0869	2.3612	2.1515	2.6936	2.7000		1.7652	3.0827	2.4834	3.7454
H7	1.0881	2.3600	2.1483	3.3913	2.8338	1.7652		2.5939	3.7042	4.3193
H8	2.1895	2.8861	1.0848	2.1918	2.1243	3.0827	2.5939		3.1088	2.5196
H9	2.7943	3.8176	2.1998	1.0861	2.1346	2.4834	3.7042	3.1088		1.8265
H10	3.5265	4.3741	2.2092	1.0853	2.1353	3.7454	4.3193	2.5196	1.8265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.706	C1	C3	O5	115.055
C1	C3	H8	114.730	Cl2	C1	C3	109.826
Cl2	C1	H6	107.991	Cl2	C1	H7	107.841
C3	C1	H6	111.449	C3	C1	H7	111.108
C3	C4	O5	59.189	C3	C4	H9	119.256
C3	C4	H10	120.175	C3	O5	C4	61.544
C4	C3	O5	59.268	C4	C3	H8	118.614
O5	C3	H8	115.282	O5	C4	H9	116.014
O5	C4	H10	116.131	H6	C1	H7	108.503
H9	C4	H10	114.530

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

using model chemistry: wB97X-D/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	-0.103
2	Cl	-0.162
3	C	0.057
4	C	-0.005
5	O	-0.301
6	H	0.118
7	H	0.123
8	H	0.112
9	H	0.079
10	H	0.082

	x	y	z	Total
	0.440	-0.382	0.121	0.595
CHELPG
AIM
ESP

	x	y	z
x	8.584	-0.036	0.307
y	-0.036	6.642	-0.047
z	0.307	-0.047	6.041

<r²>	171.254
(<r²>)^1/2	13.086

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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