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	hartrees
Energy at 0K	-1034.395798
Energy at 298.15K	-1034.396928
HF Energy	-1033.695327
Nuclear repulsion energy	214.233590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2990	12.07
2	A'	2342	2247	59.61
3	A'	1478	1418	1.11
4	A'	1310	1256	55.41
5	A'	1127	1081	0.15
6	A'	752	722	52.62
7	A'	631	605	20.01
8	A'	427	410	0.04
9	A'	285	273	0.76
10	A'	96	92	0.95
11	A"	3176	3047	1.64
12	A"	1208	1159	0.52
13	A"	923	886	0.14
14	A"	352	338	0.40
15	A"	184	177	5.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	0.208	0.000
C2	0.000	0.501	0.000
C3	-1.416	0.895	0.000
Cl4	2.796	-0.206	0.000
Cl5	-2.520	-0.535	0.000
H6	-1.655	1.487	0.896
H7	-1.655	1.487	-0.896

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2207	2.6900	1.6630	3.7785	3.2411	3.2411
C2	1.2207		1.4696	2.8837	2.7240	2.1249	2.1249
C3	2.6900	1.4696		4.3530	1.8058	1.1010	1.1010
Cl4	1.6630	2.8837	4.3530		5.3253	4.8454	4.8454
Cl5	3.7785	2.7240	1.8058	5.3253		2.3750	2.3750
H6	3.2411	2.1249	1.1010	4.8454	2.3750		1.7930
H7	3.2411	2.1249	1.1010	4.8454	2.3750	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.329	C2	C1	Cl4	179.435
C2	C3	Cl5	112.138	C2	C3	H6	110.685
C2	C3	H7	110.685	Cl5	C3	H6	107.076
Cl5	C3	H7	107.076	H6	C3	H7	109.022

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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