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	hartrees
Energy at 0K	-1031.001770
Energy at 298.15K	-1031.003177
HF Energy	-1031.001770
Nuclear repulsion energy	216.285689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2963	4.48
2	A'	2400	2279	79.56
3	A'	1526	1449	4.86
4	A'	1327	1260	35.07
5	A'	1129	1072	2.77
6	A'	722	686	52.48
7	A'	647	615	49.14
8	A'	524	497	1.81
9	A'	321	305	1.27
10	A'	100	95	1.26
11	A"	3176	3016	0.00
12	A"	1267	1203	0.00
13	A"	926	880	2.58
14	A"	500	475	0.45
15	A"	200	189	8.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.233	0.000
C2	0.000	0.521	0.000
C3	-1.399	0.883	0.000
Cl4	2.756	-0.162	0.000
Cl5	-2.479	-0.587	0.000
H6	-1.660	1.456	0.892
H7	-1.660	1.456	-0.892

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2036	2.6483	1.6354	3.7392	3.2076	3.2076
C2	1.2036		1.4447	2.8390	2.7157	2.1032	2.1032
C3	2.6483	1.4447		4.2837	1.8244	1.0919	1.0919
Cl4	1.6354	2.8390	4.2837		5.2521	4.7860	4.7860
Cl5	3.7392	2.7157	1.8244	5.2521		2.3751	2.3751
H6	3.2076	2.1032	1.0919	4.7860	2.3751		1.7844
H7	3.2076	2.1032	1.0919	4.7860	2.3751	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.331	C2	C1	Cl4	179.839
C2	C3	Cl5	111.821	C2	C3	H6	111.257
C2	C3	H7	111.257	Cl5	C3	H6	106.336
Cl5	C3	H7	106.336	H6	C3	H7	109.600

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

using model chemistry: mPW1PW91/3-21G*

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	-0.235
2	C	0.028
3	C	-0.643
4	Cl	0.253
5	Cl	-0.018
6	H	0.307
7	H	0.307

	x	y	z	Total
	0.571	1.754	0.000	1.844
CHELPG
AIM
ESP

	x	y	z
x	12.184	-0.292	0.000
y	-0.292	4.902	0.000
z	0.000	0.000	3.487

<r²>	303.787
(<r²>)^1/2	17.429

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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