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	hartrees
Energy at 0K	-115.253546
Energy at 298.15K
HF Energy	-115.253546
Nuclear repulsion energy	58.092500

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	3685	3685	124.41	26.55	0.29	0.45
2	A₁	3299	3299	0.38	69.78	0.01	0.02
3	A₁	2417	2417	4.98	38.69	0.29	0.45
4	A₁	1561	1561	2.18	18.96	0.61	0.75
5	A₁	984	984	2.01	3.28	0.29	0.45
6	E	3453	3453	0.11	40.43	0.75	0.86
6	E	3453	3453	0.11	40.42	0.75	0.86
7	E	1661	1661	4.66	18.64	0.75	0.86
7	E	1661	1661	4.66	18.64	0.75	0.86
8	E	1145	1145	2.87	0.07	0.75	0.86
8	E	1145	1145	2.87	0.07	0.75	0.86
9	E	732	732	18.82	0.07	0.75	0.86
9	E	732	732	18.82	0.07	0.75	0.86
10	E	347	347	2.62	4.89	0.75	0.86
10	E	347	347	2.62	4.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.259
C2	0.000	0.000	0.230
C3	0.000	0.000	1.434
H4	0.000	0.000	2.515
H5	0.000	1.034	-1.649
H6	0.896	-0.517	-1.649
H7	-0.896	-0.517	-1.649

	C1	C2	C3	H4	H5	H6	H7
C1		1.4893	2.6937	3.7740	1.1055	1.1055	1.1055
C2	1.4893		1.2043	2.2847	2.1452	2.1452	2.1452
C3	2.6937	1.2043		1.0803	3.2526	3.2526	3.2526
H4	3.7740	2.2847	1.0803		4.2906	4.2906	4.2906
H5	1.1055	2.1452	3.2526	4.2906		1.7917	1.7917
H6	1.1055	2.1452	3.2526	4.2906	1.7917		1.7917
H7	1.1055	2.1452	3.2526	4.2906	1.7917	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.658
C2	C1	H6	110.658	C2	C1	H7	110.658
C2	C3	H4	180.000	H5	C1	H6	108.259
H5	C1	H7	108.259	H6	C1	H7	108.259

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.209
2	C	-0.045
3	C	-0.139
4	H	0.109
5	H	0.095
6	H	0.095
7	H	0.095

	x	y	z	Total
	0.000	0.000	-0.568	0.568
CHELPG
AIM
ESP

<r²>	50.031
(<r²>)^1/2	7.073

All results from a given calculation for CH3CCH (propyne)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CH₃CCH (propyne)