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	hartrees
Energy at 0K	-116.713510
Energy at 298.15K
HF Energy	-116.713510
Nuclear repulsion energy	58.840561

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	3463	3463	57.33	28.52	0.29	0.45
2	A₁	3024	3024	19.32	247.60	0.02	0.04
3	A₁	2209	2209	10.06	178.30	0.13	0.22
4	A₁	1417	1417	0.27	13.00	0.41	0.58
5	A₁	940	940	0.44	5.50	0.02	0.04
6	E	3086	3086	7.83	78.43	0.75	0.86
6	E	3086	3086	7.83	78.39	0.75	0.86
7	E	1488	1488	7.90	6.45	0.75	0.86
7	E	1488	1488	7.90	6.43	0.75	0.86
8	E	1056	1056	0.02	0.21	0.75	0.86
8	E	1056	1056	0.02	0.22	0.75	0.86
9	E	662	662	48.92	2.96	0.75	0.86
9	E	662	662	48.92	2.87	0.75	0.86
10	E	340	340	8.99	3.14	0.75	0.86
10	E	340	340	8.99	3.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.218
C3	0.000	0.000	1.419
H4	0.000	0.000	2.481
H5	0.000	1.021	-1.625
H6	0.884	-0.510	-1.625
H7	-0.884	-0.510	-1.625

	C1	C2	C3	H4	H5	H6	H7
C1		1.4558	2.6573	3.7195	1.0917	1.0917	1.0917
C2	1.4558		1.2015	2.2637	2.1069	2.1069	2.1069
C3	2.6573	1.2015		1.0622	3.2112	3.2112	3.2112
H4	3.7195	2.2637	1.0622		4.2317	4.2317	4.2317
H5	1.0917	2.1069	3.2112	4.2317		1.7680	1.7680
H6	1.0917	2.1069	3.2112	4.2317	1.7680		1.7680
H7	1.0917	2.1069	3.2112	4.2317	1.7680	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.777
C2	C1	H6	110.777	C2	C1	H7	110.777
C2	C3	H4	180.000	H5	C1	H6	108.135
H5	C1	H7	108.135	H6	C1	H7	108.135

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: TPSSh/aug-cc-pVQZ

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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Number	Element	Mulliken
1	C	-1.026
2	C	0.174
3	C	-1.019
4	H	0.766
5	H	0.368
6	H	0.368
7	H	0.368

	x	y	z	Total
	0.000	0.000	-0.828	0.828
CHELPG
AIM
ESP

<r²>	49.884
(<r²>)^1/2	7.063

All results from a given calculation for CH3CCH (propyne)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)