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	hartrees
Energy at 0K	-1035.872562
Energy at 298.15K	-1035.873519
HF Energy	-1035.872562
Nuclear repulsion energy	214.149550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3003	2994	9.31
2	A'	2246	2239	109.70
3	A'	1436	1432	1.84
4	A'	1228	1224	54.67
5	A'	1088	1085	0.81
6	A'	628	626	60.52
7	A'	598	596	57.78
8	A'	408	407	4.90
9	A'	275	274	1.49
10	A'	88	88	1.17
11	A"	3046	3037	0.65
12	A"	1145	1141	0.13
13	A"	882	880	0.36
14	A"	337	336	0.06
15	A"	176	175	6.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	0.249	0.000
C2	0.000	0.535	0.000
C3	-1.401	0.884	0.000
Cl4	2.781	-0.142	0.000
Cl5	-2.504	-0.617	0.000
H6	-1.687	1.446	0.893
H7	-1.687	1.446	-0.893

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2117	2.6555	1.6511	3.7818	3.2304	3.2304
C2	1.2117		1.4438	2.8628	2.7564	2.1150	2.1150
C3	2.6555	1.4438		4.3066	1.8623	1.0933	1.0933
Cl4	1.6511	2.8628	4.3066		5.3067	4.8258	4.8258
Cl5	3.7818	2.7564	1.8623	5.3067		2.3918	2.3918
H6	3.2304	2.1150	1.0933	4.8258	2.3918		1.7859
H7	3.2304	2.1150	1.0933	4.8258	2.3918	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.704	C2	C1	Cl4	179.965
C2	C3	Cl5	112.346	C2	C3	H6	112.209
C2	C3	H7	112.209	Cl5	C3	H6	105.044
Cl5	C3	H7	105.044	H6	C3	H7	109.513

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

using model chemistry: BLYP/cc-pVTZ

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	0.011
2	C	-0.026
3	C	-0.168
4	Cl	0.067
5	Cl	-0.153
6	H	0.135
7	H	0.135

	x	y	z	Total
	0.915	1.565	0.000	1.813
CHELPG
AIM
ESP

	x	y	z
x	15.247	-0.164	0.000
y	-0.164	6.907	0.000
z	0.000	0.000	5.375

<r²>	309.366
(<r²>)^1/2	17.589

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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