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	hartrees
Energy at 0K	-1035.757836
Energy at 298.15K	-1035.758877
HF Energy	-1035.757836
Nuclear repulsion energy	216.482009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2973	9.64
2	A'	2351	2264	104.09
3	A'	1459	1405	2.84
4	A'	1295	1247	56.56
5	A'	1138	1096	0.55
6	A'	703	677	86.68
7	A'	633	610	30.66
8	A'	412	397	1.55
9	A'	284	273	1.56
10	A'	92	88	1.21
11	A"	3140	3024	0.50
12	A"	1197	1153	0.91
13	A"	908	875	1.22
14	A"	318	307	0.00
15	A"	181	174	8.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	0.233	0.000
C2	0.000	0.510	0.000
C3	-1.396	0.867	0.000
Cl4	2.760	-0.153	0.000
Cl5	-2.485	-0.585	0.000
H6	-1.658	1.442	0.889
H7	-1.658	1.442	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2024	2.6436	1.6362	3.7458	3.2017	3.2017
C2	1.2024		1.4413	2.8386	2.7155	2.0998	2.0998
C3	2.6436	1.4413		4.2798	1.8146	1.0905	1.0905
Cl4	1.6362	2.8386	4.2798		5.2631	4.7808	4.7808
Cl5	3.7458	2.7155	1.8146	5.2631		2.3622	2.3622
H6	3.2017	2.0998	1.0905	4.7808	2.3622		1.7779
H7	3.2017	2.0998	1.0905	4.7808	2.3622	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.937	C2	C1	Cl4	179.634
C2	C3	Cl5	112.521	C2	C3	H6	111.308
C2	C3	H7	111.308	Cl5	C3	H6	106.109
Cl5	C3	H7	106.109	H6	C3	H7	109.207

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

using model chemistry: B3PW91/6-311G**

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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Number	Element	Mulliken
1	C	-0.290
2	C	0.368
3	C	-0.367
4	Cl	-0.056
5	Cl	-0.073
6	H	0.209
7	H	0.209

	x	y	z	Total
	0.747	1.690	0.000	1.848
CHELPG
AIM
ESP

	x	y	z
x	13.541	-0.218	0.000
y	-0.218	5.611	0.000
z	0.000	0.000	3.965

<r²>	304.378
(<r²>)^1/2	17.446

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

using model chemistry: B3PW91/6-311G**

States and conformations

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