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	hartrees
Energy at 0K	-652.692631
Energy at 298.15K	-652.698708
HF Energy	-652.692631
Nuclear repulsion energy	213.879504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3078	29.11
2	A	3109	3065	8.00
3	A	3068	3024	13.27
4	A	3043	2999	13.14
5	A	3033	2989	26.10
6	A	1499	1478	2.49
7	A	1460	1439	6.18
8	A	1409	1389	4.67
9	A	1281	1263	25.51
10	A	1248	1230	4.09
11	A	1186	1169	3.53
12	A	1144	1128	1.08
13	A	1124	1108	1.46
14	A	1085	1069	3.96
15	A	1044	1029	0.59
16	A	954	940	31.14
17	A	872	859	2.72
18	A	836	824	28.96
19	A	794	783	14.96
20	A	695	685	62.77
21	A	402	396	0.12
22	A	364	359	3.81
23	A	205	202	12.31
24	A	89	88	7.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.380	0.744	0.260
Cl2	-1.901	-0.231	-0.031
C3	0.777	0.123	-0.471
C4	1.640	-0.861	0.188
O5	2.075	0.504	0.024
H6	-0.203	0.756	1.336
H7	-0.591	1.755	-0.094
H8	0.689	0.100	-1.559
H9	1.418	-1.159	1.214
H10	2.174	-1.596	-0.415

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10
C1		1.8296	1.5029	2.5811	2.4780	1.0912	1.0918	2.2057	2.7872	3.5291
Cl2	1.8296		2.7365	3.6030	4.0434	2.3930	2.3798	3.0250	3.6647	4.3146
C3	1.5029	2.7365		1.4656	1.4406	2.1514	2.1625	1.0915	2.2128	2.2157
C4	2.5811	3.6030	1.4656		1.4426	2.7072	3.4498	2.2093	1.0912	1.0904
O5	2.4780	4.0434	1.4406	1.4426		2.6411	2.9469	2.1420	2.1488	2.1477
H6	1.0912	2.3930	2.1514	2.7072	2.6411		1.7879	3.0998	2.5123	3.7747
H7	1.0918	2.3798	2.1625	3.4498	2.9469	1.7879		2.5537	3.7741	4.3562
H8	2.2057	3.0250	1.0915	2.2093	2.1420	3.0998	2.5537		3.1320	2.5280
H9	2.7872	3.6647	2.2128	1.0912	2.1488	2.5123	3.7741	3.1320		1.8483
H10	3.5291	4.3146	2.2157	1.0904	2.1477	3.7747	4.3562	2.5280	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.795	C1	C3	O5	114.654
C1	C3	H8	115.553	Cl2	C1	C3	110.012
Cl2	C1	H6	107.313	Cl2	C1	H7	106.340
C3	C1	H6	111.062	C3	C1	H7	111.932
C3	C4	O5	59.379	C3	C4	H9	119.145
C3	C4	H10	119.472	C3	O5	C4	61.106
C4	C3	O5	59.515	C4	C3	H8	118.804
O5	C3	H8	114.852	O5	C4	H9	115.295
O5	C4	H10	115.260	H6	C1	H7	109.972
H9	C4	H10	115.818

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

using model chemistry: B97D3/TZVP

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	-0.213
2	Cl	-0.136
3	C	-0.001
4	C	-0.124
5	O	-0.233
6	H	0.154
7	H	0.163
8	H	0.151
9	H	0.118
10	H	0.121

	x	y	z	Total
	0.409	-0.397	0.053	0.573
CHELPG
AIM
ESP

	x	y	z
x	8.920	-0.029	0.294
y	-0.029	6.783	-0.089
z	0.294	-0.089	6.060

<r²>	174.023
(<r²>)^1/2	13.192

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

using model chemistry: B97D3/TZVP

States and conformations

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