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	hartrees
Energy at 0K	-116.098301
Energy at 298.15K
HF Energy	-115.819580
Nuclear repulsion energy	57.830014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3484	3310	36.64	41.31	0.21	0.34
2	A₁	3061	2908	18.91	146.67	0.00	0.00
3	A₁	2127	2021	0.03	36.09	0.32	0.48
4	A₁	1496	1422	0.08	20.72	0.58	0.73
5	A₁	931	885	2.34	4.18	0.22	0.36
6	E	3137	2980	16.50	75.56	0.75	0.86
6	E	3137	2980	16.50	75.56	0.75	0.86
7	E	1558	1480	7.42	23.94	0.75	0.86
7	E	1558	1480	7.42	23.94	0.75	0.86
8	E	1103	1048	0.82	0.42	0.75	0.86
8	E	1103	1048	0.82	0.42	0.75	0.86
9	E	518	492	66.28	0.13	0.75	0.86
9	E	518	492	66.28	0.13	0.75	0.86
10	E	35i	34i	0.26	10.23	0.75	0.86
10	E	35i	34i	0.26	10.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.262
C2	0.000	0.000	0.218
C3	0.000	0.000	1.451
H4	0.000	0.000	2.521
H5	0.000	1.025	-1.657
H6	0.888	-0.513	-1.657
H7	-0.888	-0.513	-1.657

	C1	C2	C3	H4	H5	H6	H7
C1		1.4800	2.7131	3.7824	1.0988	1.0988	1.0988
C2	1.4800		1.2331	2.3023	2.1370	2.1370	2.1370
C3	2.7131	1.2331		1.0692	3.2729	3.2729	3.2729
H4	3.7824	2.3023	1.0692		4.3013	4.3013	4.3013
H5	1.0988	2.1370	3.2729	4.3013		1.7759	1.7759
H6	1.0988	2.1370	3.2729	4.3013	1.7759		1.7759
H7	1.0988	2.1370	3.2729	4.3013	1.7759	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.069
C2	C1	H6	111.069	C2	C1	H7	111.069
C2	C3	H4	180.000	H5	C1	H6	107.828
H5	C1	H7	107.828	H6	C1	H7	107.828

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G

States and conformations

All results from a given calculation for CH₃CCH (propyne)