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	hartrees
Energy at 0K	-1034.405442
Energy at 298.15K	-1034.406660
HF Energy	-1033.696496
Nuclear repulsion energy	214.933953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2962	9.93
2	A'	2407	2263	65.27
3	A'	1485	1396	1.41
4	A'	1318	1239	51.88
5	A'	1139	1071	0.18
6	A'	765	719	50.73
7	A'	643	604	20.87
8	A'	448	421	0.01
9	A'	295	277	0.92
10	A'	98	92	0.96
11	A"	3210	3019	1.06
12	A"	1217	1144	0.53
13	A"	927	871	0.16
14	A"	381	358	0.41
15	A"	189	178	5.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	0.215	0.000
C2	0.000	0.501	0.000
C3	-1.416	0.883	0.000
Cl4	2.787	-0.188	0.000
Cl5	-2.508	-0.549	0.000
H6	-1.657	1.473	0.894
H7	-1.657	1.473	-0.894

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2134	2.6795	1.6574	3.7659	3.2290	3.2290
C2	1.2134		1.4663	2.8707	2.7193	2.1191	2.1191
C3	2.6795	1.4663		4.3368	1.8017	1.0981	1.0981
Cl4	1.6574	2.8707	4.3368		5.3072	4.8278	4.8278
Cl5	3.7659	2.7193	1.8017	5.3072		2.3697	2.3697
H6	3.2290	2.1191	1.0981	4.8278	2.3697		1.7879
H7	3.2290	2.1191	1.0981	4.8278	2.3697	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.513	C2	C1	Cl4	179.524
C2	C3	Cl5	112.222	C2	C3	H6	110.630
C2	C3	H7	110.630	Cl5	C3	H6	107.103
Cl5	C3	H7	107.103	H6	C3	H7	108.997

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: MP3=FULL/cc-pVDZ

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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All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)