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	hartrees
Energy at 0K	-46.922610
Energy at 298.15K	-46.924039
HF Energy	-46.922610
Nuclear repulsion energy	68.437258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2967	18.01
2	A'	2519	2276	67.64
3	A'	1612	1456	0.69
4	A'	1433	1295	88.40
5	A'	1159	1047	2.31
6	A'	803	726	78.64
7	A'	671	606	29.62
8	A'	498	450	0.43
9	A'	316	286	1.58
10	A'	108	97	1.12
11	A"	3350	3026	3.77
12	A"	1310	1184	1.01
13	A"	1013	915	0.02
14	A"	438	395	0.15
15	A"	206	186	7.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.157	0.243	0.000
C2	0.000	0.505	0.000
C3	-1.428	0.859	0.000
Cl4	2.775	-0.133	0.000
Cl5	-2.481	-0.602	0.000
H6	-1.678	1.428	0.883
H7	-1.678	1.428	-0.883

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1863	2.6576	1.6606	3.7350	3.1971	3.1971
C2	1.1863		1.4714	2.8469	2.7173	2.1088	2.1088
C3	2.6576	1.4714		4.3182	1.8012	1.0796	1.0796
Cl4	1.6606	2.8469	4.3182		5.2768	4.8001	4.8001
Cl5	3.7350	2.7173	1.8012	5.2768		2.3554	2.3554
H6	3.1971	2.1088	1.0796	4.8001	2.3554		1.7651
H7	3.1971	2.1088	1.0796	4.8001	2.3554	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.876	C2	C1	Cl4	179.722
C2	C3	Cl5	111.866	C2	C3	H6	110.570
C2	C3	H7	110.570	Cl5	C3	H6	107.018
Cl5	C3	H7	107.018	H6	C3	H7	109.667

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

using model chemistry: HF/CEP-121G*

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	-0.518
2	C	0.478
3	C	-0.288
4	Cl	0.028
5	Cl	-0.151
6	H	0.225
7	H	0.225

	x	y	z	Total
	0.344	1.846	0.000	1.878
CHELPG
AIM
ESP

	x	y	z
x	11.978	-0.171	0.000
y	-0.171	5.800	0.000
z	0.000	0.000	4.408

<r²>	154.072
(<r²>)^1/2	12.413

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

using model chemistry: HF/CEP-121G*

States and conformations

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