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	hartrees
Energy at 0K	-1035.930268
Energy at 298.15K	-1035.931473
HF Energy	-1035.930268
Nuclear repulsion energy	217.383457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2973	7.04
2	A'	2362	2266	84.87
3	A'	1471	1411	2.67
4	A'	1289	1236	48.24
5	A'	1138	1092	0.81
6	A'	730	700	69.32
7	A'	640	614	27.74
8	A'	456	437	0.66
9	A'	297	285	1.35
10	A'	94	90	1.19
11	A"	3149	3021	0.07
12	A"	1196	1148	0.23
13	A"	917	880	0.35
14	A"	387	371	0.15
15	A"	186	178	7.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.164	0.228	0.000
C2	0.000	0.515	0.000
C3	-1.396	0.871	0.000
Cl4	2.747	-0.165	0.000
Cl5	-2.470	-0.574	0.000
H6	-1.657	1.447	0.885
H7	-1.657	1.447	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1990	2.6397	1.6314	3.7221	3.1977	3.1977
C2	1.1990		1.4408	2.8303	2.7000	2.0966	2.0966
C3	2.6397	1.4408		4.2711	1.8007	1.0876	1.0876
Cl4	1.6314	2.8303	4.2711		5.2337	4.7726	4.7726
Cl5	3.7221	2.7000	1.8007	5.2337		2.3516	2.3516
H6	3.1977	2.0966	1.0876	4.7726	2.3516		1.7703
H7	3.1977	2.0966	1.0876	4.7726	2.3516	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.562	C2	C1	Cl4	179.892
C2	C3	Cl5	112.332	C2	C3	H6	111.273
C2	C3	H7	111.273	Cl5	C3	H6	106.378
Cl5	C3	H7	106.378	H6	C3	H7	108.951

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

using model chemistry: mPW1PW91/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	0.012
2	C	-0.041
3	C	-0.131
4	Cl	0.038
5	Cl	-0.139
6	H	0.130
7	H	0.130

	x	y	z	Total
	0.605	1.544	0.000	1.658
CHELPG
AIM
ESP

	x	y	z
x	13.931	-0.301	0.000
y	-0.301	6.632	0.000
z	0.000	0.000	5.247

<r²>	301.378
(<r²>)^1/2	17.360

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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