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	hartrees
Energy at 0K	-1035.463991
Energy at 298.15K
HF Energy	-1035.223314
Nuclear repulsion energy	214.827976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2993	7.34
2	A'	2300	2214	88.74
3	A'	1459	1404	1.85
4	A'	1275	1227	54.40
5	A'	1126	1084	0.39
6	A'	698	671	76.03
7	A'	619	596	22.72
8	A'	373	359	1.05
9	A'	257	248	0.77
10	A'	78	75	1.15
11	A"	3171	3052	0.00
12	A"	1181	1137	0.26
13	A"	908	874	0.13
14	A"	272	261	0.06
15	A"	166	160	7.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	0.215	0.000
C2	0.000	0.526	0.000
C3	-1.402	0.909	0.000
Cl4	2.777	-0.212	0.000
Cl5	-2.502	-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	3.7584	3.2346	3.2346
C2	1.2188		1.4539	2.8729	2.7220	2.1145	2.1145
C3	2.6727	1.4539		4.3268	1.8235	1.0944	1.0944
Cl4	1.6541	2.8729	4.3268		5.2894	4.8322	4.8322
Cl5	3.7584	2.7220	1.8235	5.2894		2.3733	2.3733
H6	3.2346	2.1145	1.0944	4.8322	2.3733		1.7902
H7	3.2346	2.1145	1.0944	4.8322	2.3733	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.514	C2	C1	Cl4	179.846
C2	C3	Cl5	111.816	C2	C3	H6	111.371
C2	C3	H7	111.371	Cl5	C3	H6	106.139
Cl5	C3	H7	106.139	H6	C3	H7	109.747

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

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

States and conformations

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