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	hartrees
Energy at 0K	-116.535618
Energy at 298.15K
HF Energy	-116.395375
Nuclear repulsion energy	58.522439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3510	3338	58.22
2	A₁	3082	2931	19.43
3	A₁	2199	2091	5.27
4	A₁	1440	1369	0.10
5	A₁	947	900	1.02
6	E	3158	3003	7.75
6	E	3158	3003	7.75
7	E	1507	1433	8.16
7	E	1507	1433	8.16
8	E	1071	1018	0.26
8	E	1071	1018	0.26
9	E	606	576	68.04
9	E	606	576	68.04
10	E	324	308	6.07
10	E	324	308	6.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.246
C2	0.000	0.000	0.216
C3	0.000	0.000	1.431
H4	0.000	0.000	2.494
H5	0.000	1.020	-1.633
H6	0.884	-0.510	-1.633
H7	-0.884	-0.510	-1.633

	C1	C2	C3	H4	H5	H6	H7
C1		1.4621	2.6765	3.7401	1.0914	1.0914	1.0914
C2	1.4621		1.2143	2.2780	2.1119	2.1119	2.1119
C3	2.6765	1.2143		1.0637	3.2288	3.2288	3.2288
H4	3.7401	2.2780	1.0637		4.2513	4.2513	4.2513
H5	1.0914	2.1119	3.2288	4.2513		1.7676	1.7676
H6	1.0914	2.1119	3.2288	4.2513	1.7676		1.7676
H7	1.0914	2.1119	3.2288	4.2513	1.7676	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.761
C2	C1	H6	110.761	C2	C1	H7	110.761
C2	C3	H4	180.000	H5	C1	H6	108.151
H5	C1	H7	108.151	H6	C1	H7	108.151

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP=FULL/6-31+G**

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 CH3CCH (propyne)

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)