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	hartrees
Energy at 0K	-1030.262527
Energy at 298.15K
HF Energy	-1030.132203
Nuclear repulsion energy	210.785284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3154	3.02
2	A'	2353	2353	74.27
3	A'	1543	1543	1.90
4	A'	1300	1300	44.83
5	A'	1095	1095	13.06
6	A'	712	712	29.98
7	A'	593	593	60.25
8	A'	520	520	6.41
9	A'	312	312	1.21
10	A'	98	98	1.39
11	A"	3218	3218	0.00
12	A"	1246	1246	0.01
13	A"	904	904	1.60
14	A"	554	554	0.07
15	A"	199	199	6.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	0.230	0.000
C2	0.000	0.551	0.000
C3	-1.381	0.965	0.000
Cl4	2.819	-0.233	0.000
Cl5	-2.547	-0.562	0.000
H6	-1.657	1.513	0.898
H7	-1.657	1.513	-0.898

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2067	2.6483	1.7189	3.7939	3.2259	3.2259
C2	1.2067		1.4417	2.9256	2.7794	2.1161	2.1161
C3	2.6483	1.4417		4.3671	1.9213	1.0874	1.0874
Cl4	1.7189	2.9256	4.3671		5.3758	4.8873	4.8873
Cl5	3.7939	2.7794	1.9213	5.3758		2.4295	2.4295
H6	3.2259	2.1161	1.0874	4.8873	2.4295		1.7956
H7	3.2259	2.1161	1.0874	4.8873	2.4295	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.705	C2	C1	Cl4	179.785
C2	C3	Cl5	110.665	C2	C3	H6	112.832
C2	C3	H7	112.832	Cl5	C3	H6	104.256
Cl5	C3	H7	104.256	H6	C3	H7	111.310

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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=FULLultrafine/3-21G

States and conformations

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