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	hartrees
Energy at 0K	-1035.441287
Energy at 298.15K	-1035.442405
HF Energy	-1035.213870
Nuclear repulsion energy	214.873184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2981	9.99
2	A'	2315	2219	86.33
3	A'	1464	1403	1.86
4	A'	1284	1231	58.37
5	A'	1134	1087	0.28
6	A'	719	689	68.27
7	A'	632	606	26.60
8	A'	429	411	0.61
9	A'	287	275	0.94
10	A'	95	91	1.02
11	A"	3170	3038	0.69
12	A"	1191	1142	0.27
13	A"	912	875	0.49
14	A"	355	340	0.18
15	A"	185	177	6.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	0.217	0.000
C2	0.000	0.511	0.000
C3	-1.403	0.890	0.000
Cl4	2.782	-0.192	0.000
Cl5	-2.509	-0.552	0.000
H6	-1.658	1.474	0.894
H7	-1.658	1.474	-0.894

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2181	2.6715	1.6515	3.7708	3.2315	3.2315
C2	1.2181		1.4535	2.8696	2.7252	2.1151	2.1151
C3	2.6715	1.4535		4.3230	1.8173	1.0975	1.0975
Cl4	1.6515	2.8696	4.3230		5.3037	4.8256	4.8256
Cl5	3.7708	2.7252	1.8173	5.3037		2.3725	2.3725
H6	3.2315	2.1151	1.0975	4.8256	2.3725		1.7872
H7	3.2315	2.1151	1.0975	4.8256	2.3725	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.857	C2	C1	Cl4	179.617
C2	C3	Cl5	112.385	C2	C3	H6	111.256
C2	C3	H7	111.256	Cl5	C3	H6	106.331
Cl5	C3	H7	106.331	H6	C3	H7	109.024

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

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