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	hartrees
Energy at 0K	-652.374651
Energy at 298.15K	-652.380705
Nuclear repulsion energy	214.267610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3081	21.91
2	A	3075	3054	7.07
3	A	3044	3023	10.07
4	A	3015	2994	24.24
5	A	3014	2993	9.20
6	A	1474	1464	2.80
7	A	1432	1422	6.79
8	A	1391	1381	5.22
9	A	1256	1247	15.53
10	A	1226	1218	6.98
11	A	1167	1159	3.70
12	A	1126	1118	0.86
13	A	1105	1097	1.54
14	A	1076	1068	4.54
15	A	1030	1023	0.65
16	A	954	948	28.44
17	A	855	849	4.14
18	A	841	835	24.41
19	A	800	794	12.02
20	A	724	719	52.86
21	A	395	393	0.22
22	A	358	356	3.29
23	A	201	199	10.81
24	A	87	87	6.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.389	-0.726	-0.265
Cl2	-1.898	0.228	0.033
C3	0.770	-0.112	0.469
C4	1.656	0.852	-0.194
O5	2.064	-0.518	-0.012
H6	-0.207	-0.734	-1.345
H7	-0.592	-1.747	0.081
H8	0.673	-0.072	1.559
H9	1.446	1.145	-1.228
H10	2.200	1.585	0.408

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8103	1.5026	2.5839	2.4749	1.0956	1.0961	2.2095	2.7920	3.5350
Cl2	1.8103		2.7242	3.6149	4.0320	2.3842	2.3679	3.0048	3.6893	4.3327
C3	1.5026	2.7242		1.4676	1.4393	2.1522	2.1628	1.0952	2.2169	2.2199
C4	2.5839	3.6149	1.4676		1.4416	2.7040	3.4471	2.2121	1.0945	1.0936
O5	2.4749	4.0320	1.4393	1.4416		2.6428	2.9283	2.1450	2.1508	2.1487
H6	1.0956	2.3842	2.1522	2.7040	2.6428		1.7906	3.1061	2.5054	3.7745
H7	1.0961	2.3679	2.1628	3.4471	2.9283	1.7906		2.5672	3.7718	4.3591
H8	2.2095	3.0048	1.0952	2.2121	2.1450	3.1061	2.5672		3.1376	2.5299
H9	2.7920	3.6893	2.2169	1.0945	2.1508	2.5054	3.7718	3.1376		1.8544
H10	3.5350	4.3327	2.2199	1.0936	2.1487	3.7745	4.3591	2.5299	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.900	C1	C3	O5	114.525
C1	C3	H8	115.646	Cl2	C1	C3	110.284
Cl2	C1	H6	107.715	Cl2	C1	H7	106.516
C3	C1	H6	110.883	C3	C1	H7	111.705
C3	C4	O5	59.298	C3	C4	H9	119.118
C3	C4	H10	119.453	C3	O5	C4	61.248
C4	C3	O5	59.454	C4	C3	H8	118.621
O5	C3	H8	114.950	O5	C4	H9	115.326
O5	C4	H10	115.206	H6	C1	H7	109.567
H9	C4	H10	115.889

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

using model chemistry: PBEPBE/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	-0.107
2	Cl	-0.159
3	C	0.038
4	C	-0.023
5	O	-0.257
6	H	0.117
7	H	0.126
8	H	0.097
9	H	0.079
10	H	0.088

	x	y	z	Total
	0.465	0.344	-0.095	0.586
CHELPG
AIM
ESP

	x	y	z
x	9.186	0.116	-0.260
y	0.116	6.941	-0.038
z	-0.260	-0.038	6.326

<r²>	173.598
(<r²>)^1/2	13.176

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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