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	hartrees
Energy at 0K	-1034.443443
Energy at 298.15K	-1034.444471
HF Energy	-1033.719420
Nuclear repulsion energy	215.627101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2976	12.92
2	A'	2346	2238	63.28
3	A'	1493	1425	0.59
4	A'	1359	1297	62.14
5	A'	1134	1081	0.14
6	A'	761	726	57.86
7	A'	638	609	20.36
8	A'	408	390	0.01
9	A'	283	270	1.35
10	A'	99	95	1.18
11	A"	3173	3027	2.08
12	A"	1239	1182	1.84
13	A"	943	900	0.15
14	A"	265	253	0.16
15	A"	181	173	7.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.184	0.223	0.000
C2	0.000	0.467	0.000
C3	-1.404	0.873	0.000
Cl4	2.783	-0.184	0.000
Cl5	-2.513	-0.540	0.000
H6	-1.631	1.461	0.891
H7	-1.631	1.461	-0.891

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2083	2.6677	1.6503	3.7746	3.2006	3.2006
C2	1.2083		1.4615	2.8579	2.7073	2.1072	2.1072
C3	2.6677	1.4615		4.3180	1.7960	1.0912	1.0912
Cl4	1.6503	2.8579	4.3180		5.3079	4.7934	4.7934
Cl5	3.7746	2.7073	1.7960	5.3079		2.3612	2.3612
H6	3.2006	2.1072	1.0912	4.7934	2.3612		1.7815
H7	3.2006	2.1072	1.0912	4.7934	2.3612	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.503	C2	C1	Cl4	177.340
C2	C3	Cl5	112.017	C2	C3	H6	110.436
C2	C3	H7	110.436	Cl5	C3	H6	107.198
Cl5	C3	H7	107.198	H6	C3	H7	109.435

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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