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	hartrees
Energy at 0K	-1035.765111
Energy at 298.15K	-1035.766167
HF Energy	-1035.765111
Nuclear repulsion energy	216.257735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2980	7.93
2	A'	2351	2267	97.29
3	A'	1465	1413	3.07
4	A'	1290	1244	55.06
5	A'	1129	1088	0.38
6	A'	706	681	78.23
7	A'	627	605	31.29
8	A'	423	408	1.12
9	A'	283	273	1.34
10	A'	91	88	1.25
11	A"	3143	3031	0.14
12	A"	1188	1146	0.50
13	A"	909	877	0.33
14	A"	330	318	0.15
15	A"	179	172	9.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	0.233	0.000
C2	0.000	0.519	0.000
C3	-1.396	0.873	0.000
Cl4	2.761	-0.161	0.000
Cl5	-2.485	-0.583	0.000
H6	-1.659	1.448	0.887
H7	-1.659	1.448	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2016	2.6416	1.6421	3.7423	3.2013	3.2013
C2	1.2016		1.4401	2.8436	2.7187	2.0980	2.0980
C3	2.6416	1.4401		4.2837	1.8187	1.0896	1.0896
Cl4	1.6421	2.8436	4.2837		5.2632	4.7865	4.7865
Cl5	3.7423	2.7187	1.8187	5.2632		2.3659	2.3659
H6	3.2013	2.0980	1.0896	4.7865	2.3659		1.7749
H7	3.2013	2.0980	1.0896	4.7865	2.3659	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.545	C2	C1	Cl4	179.888
C2	C3	Cl5	112.561	C2	C3	H6	111.311
C2	C3	H7	111.311	Cl5	C3	H6	106.151
Cl5	C3	H7	106.151	H6	C3	H7	109.076

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

using model chemistry: B3PW91/TZVP

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	-0.210
2	C	0.263
3	C	-0.309
4	Cl	0.011
5	Cl	-0.120
6	H	0.182
7	H	0.182

	x	y	z	Total
	0.703	1.648	0.000	1.792
CHELPG
AIM
ESP

	x	y	z
x	13.540	-0.305	0.000
y	-0.305	6.078	0.000
z	0.000	0.000	4.729

<r²>	304.337
(<r²>)^1/2	17.445

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

using model chemistry: B3PW91/TZVP

States and conformations

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