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	hartrees
Energy at 0K	-115.913136
Energy at 298.15K
HF Energy	-115.913136
Nuclear repulsion energy	59.219298

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	3618	3279	63.68	20.25	0.25	0.40
2	A₁	3180	2882	20.24	199.95	0.00	0.01
3	A₁	2387	2163	5.58	126.08	0.18	0.31
4	A₁	1536	1393	0.91	4.52	0.52	0.69
5	A₁	973	882	2.15	6.49	0.10	0.19
6	E	3243	2939	12.85	70.76	0.75	0.86
6	E	3243	2939	12.85	70.76	0.75	0.86
7	E	1598	1448	7.85	7.08	0.75	0.86
7	E	1598	1448	7.85	7.08	0.75	0.86
8	E	1153	1045	0.02	0.27	0.75	0.86
8	E	1153	1045	0.02	0.27	0.75	0.86
9	E	809	733	54.73	5.87	0.75	0.86
9	E	809	733	54.73	5.87	0.75	0.86
10	E	392	356	13.40	7.60	0.75	0.86
10	E	392	356	13.40	7.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.227
C3	0.000	0.000	1.409
H4	0.000	0.000	2.463
H5	0.000	1.014	-1.616
H6	0.878	-0.507	-1.616
H7	-0.878	-0.507	-1.616

	C1	C2	C3	H4	H5	H6	H7
C1		1.4643	2.6462	3.7002	1.0819	1.0819	1.0819
C2	1.4643		1.1819	2.2360	2.1029	2.1029	2.1029
C3	2.6462	1.1819		1.0540	3.1897	3.1897	3.1897
H4	3.7002	2.2360	1.0540		4.2024	4.2024	4.2024
H5	1.0819	2.1029	3.1897	4.2024		1.7558	1.7558
H6	1.0819	2.1029	3.1897	4.2024	1.7558		1.7558
H7	1.0819	2.1029	3.1897	4.2024	1.7558	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.455
C2	C1	H6	110.455	C2	C1	H7	110.455
C2	C3	H4	180.000	H5	C1	H6	108.470
H5	C1	H7	108.470	H6	C1	H7	108.470

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HF/Def2TZVPP

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	-0.250
2	C	-0.279
3	C	0.057
4	H	0.189
5	H	0.094
6	H	0.094
7	H	0.094

	x	y	z	Total
	0.000	0.000	-0.776	0.776
CHELPG
AIM
ESP

<r²>	49.546
(<r²>)^1/2	7.039

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)