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	hartrees
Energy at 0K	-1033.886956
Energy at 298.15K	-1033.888052
HF Energy	-1033.554366
Nuclear repulsion energy	210.349269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	2979	7.69
2	A'	2423	2266	40.29
3	A'	1560	1459	1.60
4	A'	1364	1276	48.17
5	A'	1122	1049	12.42
6	A'	684	640	59.67
7	A'	607	568	17.64
8	A'	428	400	0.31
9	A'	283	265	1.10
10	A'	92	86	1.37
11	A"	3251	3041	0.91
12	A"	1252	1171	0.32
13	A"	950	889	0.61
14	A"	376	351	0.16
15	A"	179	168	6.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	0.234	0.000
C2	0.000	0.533	0.000
C3	-1.403	0.935	0.000
Cl4	2.840	-0.215	0.000
Cl5	-2.562	-0.562	0.000
H6	-1.669	1.496	0.894
H7	-1.669	1.496	-0.894

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2078	2.6667	1.7290	3.8159	3.2329	3.2329
C2	1.2078		1.4592	2.9368	2.7856	2.1240	2.1240
C3	2.6667	1.4592		4.3957	1.8926	1.0882	1.0882
Cl4	1.7290	2.9368	4.3957		5.4127	4.9047	4.9047
Cl5	3.8159	2.7856	1.8926	5.4127		2.4143	2.4143
H6	3.2329	2.1240	1.0882	4.9047	2.4143		1.7871
H7	3.2329	2.1240	1.0882	4.9047	2.4143	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.313	C2	C1	Cl4	179.236
C2	C3	Cl5	111.767	C2	C3	H6	112.162
C2	C3	H7	112.162	Cl5	C3	H6	104.948
Cl5	C3	H7	104.948	H6	C3	H7	110.389

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

using model chemistry: CID/6-31G

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: CID/6-31G

States and conformations

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