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	hartrees
Energy at 0K	-1035.463996
Energy at 298.15K	-1035.464854
HF Energy	-1035.223319
Nuclear repulsion energy	214.819507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2992	7.34
2	A'	2301	2213	88.73
3	A'	1460	1404	1.85
4	A'	1275	1226	54.49
5	A'	1127	1084	0.39
6	A'	699	672	76.10
7	A'	619	596	22.63
8	A'	373	359	1.04
9	A'	257	248	0.78
10	A'	78	75	1.15
11	A"	3172	3051	0.00
12	A"	1181	1136	0.26
13	A"	908	874	0.13
14	A"	272	262	0.06
15	A"	167	160	7.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	0.215	0.000
C2	0.000	0.526	0.000
C3	-1.402	0.909	0.000
Cl4	2.777	-0.211	0.000
Cl5	-2.503	-0.545	0.000
H6	-1.659	1.484	0.895
H7	-1.659	1.484	-0.895

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2188	2.6727	1.6541	3.7590	3.2344	3.2344
C2	1.2188		1.4539	2.8730	2.7222	2.1145	2.1145
C3	2.6727	1.4539		4.3268	1.8235	1.0944	1.0944
Cl4	1.6541	2.8730	4.3268		5.2902	4.8320	4.8320
Cl5	3.7590	2.7222	1.8235	5.2902		2.3733	2.3733
H6	3.2344	2.1145	1.0944	4.8320	2.3733		1.7902
H7	3.2344	2.1145	1.0944	4.8320	2.3733	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.484	C2	C1	Cl4	179.838
C2	C3	Cl5	111.830	C2	C3	H6	111.365
C2	C3	H7	111.365	Cl5	C3	H6	106.139
Cl5	C3	H7	106.139	H6	C3	H7	109.745

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

using model chemistry: B2PLYP=FULL/aug-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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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