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	hartrees
Energy at 0K	-115.025136
Energy at 298.15K
HF Energy	-114.954729
Nuclear repulsion energy	58.022812

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	3722	3722	113.36	27.52	0.30	0.46
2	A₁	3342	3342	0.83	58.61	0.00	0.00
3	A₁	2384	2384	6.22	26.07	0.29	0.45
4	A₁	1586	1586	2.01	14.26	0.64	0.78
5	A₁	988	988	2.46	4.15	0.29	0.46
6	E	3505	3505	0.05	36.42	0.75	0.86
6	E	3505	3505	0.05	36.42	0.75	0.86
7	E	1684	1684	4.49	18.00	0.75	0.86
7	E	1684	1684	4.49	18.00	0.75	0.86
8	E	1166	1166	2.87	0.11	0.75	0.86
8	E	1166	1166	2.87	0.11	0.75	0.86
9	E	756	756	16.54	0.06	0.75	0.86
9	E	756	756	16.54	0.06	0.75	0.86
10	E	353	353	2.42	4.75	0.75	0.86
10	E	353	353	2.42	4.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.263
C2	0.000	0.000	0.231
C3	0.000	0.000	1.438
H4	0.000	0.000	2.516
H5	0.000	1.032	-1.651
H6	0.894	-0.516	-1.651
H7	-0.894	-0.516	-1.651

	C1	C2	C3	H4	H5	H6	H7
C1		1.4935	2.7008	3.7784	1.1027	1.1027	1.1027
C2	1.4935		1.2073	2.2848	2.1465	2.1465	2.1465
C3	2.7008	1.2073		1.0776	3.2573	3.2573	3.2573
H4	3.7784	2.2848	1.0776		4.2929	4.2929	4.2929
H5	1.1027	2.1465	3.2573	4.2929		1.7873	1.7873
H6	1.1027	2.1465	3.2573	4.2929	1.7873		1.7873
H7	1.1027	2.1465	3.2573	4.2929	1.7873	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.639
C2	C1	H6	110.639	C2	C1	H7	110.639
C2	C3	H4	180.000	H5	C1	H6	108.279
H5	C1	H7	108.279	H6	C1	H7	108.279

All results from a given calculation for CH₃CCH (propyne)

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

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/STO-3G

States and conformations

All results from a given calculation for CH₃CCH (propyne)