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	hartrees
Energy at 0K	-115.841749
Energy at 298.15K
HF Energy	-115.746735
Nuclear repulsion energy	58.455771

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	3509	3509	48.71	33.36	0.20	0.33
2	A₁	3073	3073	10.98	141.59	0.00	0.01
3	A₁	2212	2212	0.36	54.93	0.33	0.49
4	A₁	1492	1492	0.78	25.70	0.56	0.72
5	A₁	918	918	2.06	2.75	0.21	0.35
6	E	3134	3134	9.32	77.09	0.75	0.86
6	E	3134	3134	9.32	77.09	0.75	0.86
7	E	1573	1573	8.13	24.68	0.75	0.86
7	E	1573	1573	8.13	24.68	0.75	0.86
8	E	1119	1119	3.68	0.00	0.75	0.86
8	E	1119	1119	3.68	0.00	0.75	0.86
9	E	686	686	51.97	0.88	0.75	0.86
9	E	686	686	51.97	0.88	0.75	0.86
10	E	329	329	8.30	10.59	0.75	0.86
10	E	329	329	8.30	10.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.249
C2	0.000	0.000	0.220
C3	0.000	0.000	1.431
H4	0.000	0.000	2.492
H5	0.000	1.024	-1.636
H6	0.886	-0.512	-1.636
H7	-0.886	-0.512	-1.636

	C1	C2	C3	H4	H5	H6	H7
C1		1.4687	2.6802	3.7407	1.0944	1.0944	1.0944
C2	1.4687		1.2114	2.2720	2.1196	2.1196	2.1196
C3	2.6802	1.2114		1.0606	3.2337	3.2337	3.2337
H4	3.7407	2.2720	1.0606		4.2530	4.2530	4.2530
H5	1.0944	2.1196	3.2337	4.2530		1.7729	1.7729
H6	1.0944	2.1196	3.2337	4.2530	1.7729		1.7729
H7	1.0944	2.1196	3.2337	4.2530	1.7729	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.724
C2	C1	H6	110.724	C2	C1	H7	110.724
C2	C3	H4	180.000	H5	C1	H6	108.190
H5	C1	H7	108.190	H6	C1	H7	108.190

All results from a given calculation for CH₃CCH (propyne)

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 CH3CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)