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	hartrees
Energy at 0K	-1035.867135
Energy at 298.15K	-1035.868172
HF Energy	-1035.867135
Nuclear repulsion energy	216.694933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2983	7.30
2	A'	2369	2267	96.50
3	A'	1472	1408	2.50
4	A'	1305	1248	60.00
5	A'	1140	1090	0.58
6	A'	727	695	80.94
7	A'	637	609	28.37
8	A'	415	397	0.90
9	A'	275	263	1.01
10	A'	93	89	1.28
11	A"	3176	3038	0.00
12	A"	1200	1148	0.32
13	A"	917	877	0.53
14	A"	311	298	0.22
15	A"	186	178	8.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	0.227	0.000
C2	0.000	0.517	0.000
C3	-1.401	0.873	0.000
Cl4	2.757	-0.173	0.000
Cl5	-2.481	-0.569	0.000
H6	-1.657	1.453	0.886
H7	-1.657	1.453	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2064	2.6519	1.6359	3.7382	3.2069	3.2069
C2	1.2064		1.4455	2.8424	2.7086	2.0990	2.0990
C3	2.6519	1.4455		4.2878	1.8013	1.0896	1.0896
Cl4	1.6359	2.8424	4.2878		5.2536	4.7868	4.7868
Cl5	3.7382	2.7086	1.8013	5.2536		2.3561	2.3561
H6	3.2069	2.0990	1.0896	4.7868	2.3561		1.7725
H7	3.2069	2.0990	1.0896	4.7868	2.3561	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.665	C2	C1	Cl4	179.745
C2	C3	Cl5	112.610	C2	C3	H6	111.009
C2	C3	H7	111.009	Cl5	C3	H6	106.564
Cl5	C3	H7	106.564	H6	C3	H7	108.855

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

using model chemistry: B1B95/6-31+G**

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	-0.426
2	C	0.188
3	C	-0.566
4	Cl	0.353
5	Cl	-0.013
6	H	0.232
7	H	0.232

	x	y	z	Total
	0.657	1.664	0.000	1.788
CHELPG
AIM
ESP

	x	y	z
x	13.834	-0.463	0.000
y	-0.463	6.281	0.000
z	0.000	0.000	5.068

<r²>	303.712
(<r²>)^1/2	17.427

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

using model chemistry: B1B95/6-31+G**

States and conformations

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