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	hartrees
Energy at 0K	-1035.839655
Energy at 298.15K	-1035.840352
HF Energy	-1035.839655
Nuclear repulsion energy	214.399130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3026	11.64
2	A'	2277	2277	118.21
3	A'	1414	1414	1.96
4	A'	1222	1222	56.50
5	A'	1109	1109	0.70
6	A'	629	629	101.47
7	A'	607	607	26.53
8	A'	354	354	3.83
9	A'	246	246	0.69
10	A'	72	72	1.14
11	A"	3085	3085	0.50
12	A"	1134	1134	0.22
13	A"	876	876	0.19
14	A"	240	240	0.22
15	A"	160	160	7.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	0.230	0.000
C2	0.000	0.541	0.000
C3	-1.401	0.907	0.000
Cl4	2.775	-0.189	0.000
Cl5	-2.501	-0.577	0.000
H6	-1.674	1.476	0.899
H7	-1.674	1.476	-0.899

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2213	2.6688	1.6484	3.7687	3.2427	3.2427
C2	1.2213		1.4475	2.8696	2.7392	2.1182	2.1182
C3	2.6688	1.4475		4.3172	1.8467	1.0993	1.0993
Cl4	1.6484	2.8696	4.3172		5.2899	4.8353	4.8353
Cl5	3.7687	2.7392	1.8467	5.2899		2.3890	2.3890
H6	3.2427	2.1182	1.0993	4.8353	2.3890		1.7990
H7	3.2427	2.1182	1.0993	4.8353	2.3890	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.835	C2	C1	Cl4	179.944
C2	C3	Cl5	111.938	C2	C3	H6	111.815
C2	C3	H7	111.815	Cl5	C3	H6	105.552
Cl5	C3	H7	105.552	H6	C3	H7	109.809

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

using model chemistry: B97D3/aug-cc-pVDZ

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	-0.434
2	C	0.617
3	C	0.097
4	Cl	-0.145
5	Cl	-0.081
6	H	-0.027
7	H	-0.027

	x	y	z	Total
	0.900	1.576	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	16.247	-0.351	0.000
y	-0.351	8.093	0.000
z	0.000	0.000	6.864

<r²>	308.257
(<r²>)^1/2	17.557

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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