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	hartrees
Energy at 0K	-116.632142
Energy at 298.15K
HF Energy	-116.632142
Nuclear repulsion energy	58.595518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3509	3363	63.84
2	A₁	3060	2932	17.05
3	A₁	2247	2153	10.80
4	A₁	1388	1330	0.00
5	A₁	965	924	0.32
6	E	3142	3011	5.27
6	E	3142	3011	5.27
7	E	1451	1391	9.34
7	E	1451	1391	9.34
8	E	1033	990	0.18
8	E	1033	990	0.18
9	E	627	601	53.09
9	E	627	601	53.09
10	E	327	314	7.84
10	E	327	314	7.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.215
C3	0.000	0.000	1.425
H4	0.000	0.000	2.494
H5	0.000	1.026	-1.629
H6	0.889	-0.513	-1.629
H7	-0.889	-0.513	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4559	2.6666	3.7352	1.0972	1.0972	1.0972
C2	1.4559		1.2107	2.2793	2.1105	2.1105	2.1105
C3	2.6666	1.2107		1.0686	3.2227	3.2227	3.2227
H4	3.7352	2.2793	1.0686		4.2493	4.2493	4.2493
H5	1.0972	2.1105	3.2227	4.2493		1.7775	1.7775
H6	1.0972	2.1105	3.2227	4.2493	1.7775		1.7775
H7	1.0972	2.1105	3.2227	4.2493	1.7775	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.729
C2	C1	H6	110.729	C2	C1	H7	110.729
C2	C3	H4	180.000	H5	C1	H6	108.185
H5	C1	H7	108.185	H6	C1	H7	108.185

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.301
2	C	-0.742
3	C	1.137
4	H	-0.622
5	H	-0.024
6	H	-0.024
7	H	-0.024

	x	y	z	Total
	0.000	0.000	-0.851	0.851
CHELPG
AIM
ESP

<r²>	50.169
(<r²>)^1/2	7.083

All results from a given calculation for CH3CCH (propyne)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)