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	hartrees
Energy at 0K	-116.321987
Energy at 298.15K	-116.323758
HF Energy	-115.904619
Nuclear repulsion energy	58.618048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3519	3336	53.84
2	A₁	3095	2934	16.31
3	A₁	2165	2053	2.01
4	A₁	1439	1364	0.08
5	A₁	948	899	0.91
6	E	3181	3016	7.28
6	E	3181	3016	7.28
7	E	1504	1425	8.14
7	E	1504	1425	8.14
8	E	1066	1011	0.00
8	E	1066	1011	0.00
9	E	527	499	58.32
9	E	527	499	58.32
10	E	116	110	0.17
10	E	116	110	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.215
C3	0.000	0.000	1.428
H4	0.000	0.000	2.490
H5	0.000	1.019	-1.628
H6	0.883	-0.510	-1.628
H7	-0.883	-0.510	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4594	2.6725	3.7340	1.0894	1.0894	1.0894
C2	1.4594		1.2130	2.2745	2.1066	2.1066	2.1066
C3	2.6725	1.2130		1.0615	3.2221	3.2221	3.2221
H4	3.7340	2.2745	1.0615		4.2423	4.2423	4.2423
H5	1.0894	2.1066	3.2221	4.2423		1.7658	1.7658
H6	1.0894	2.1066	3.2221	4.2423	1.7658		1.7658
H7	1.0894	2.1066	3.2221	4.2423	1.7658	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.643
C2	C1	H6	110.643	C2	C1	H7	110.643
C2	C3	H4	180.000	H5	C1	H6	108.275
H5	C1	H7	108.275	H6	C1	H7	108.275

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)