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	hartrees
Energy at 0K	-116.529973
Energy at 298.15K
HF Energy	-116.529973
Nuclear repulsion energy	58.588623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3398	3370	61.04
2	A₁	2962	2938	17.28
3	A₁	2161	2144	13.05
4	A₁	1358	1347	0.02
5	A₁	936	928	0.08
6	E	3025	3000	4.84
6	E	3025	3000	4.84
7	E	1424	1413	9.49
7	E	1424	1413	9.49
8	E	1010	1002	0.39
8	E	1010	1002	0.39
9	E	622	617	50.21
9	E	622	617	50.21
10	E	331	328	8.54
10	E	331	328	8.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.239
C2	0.000	0.000	0.215
C3	0.000	0.000	1.425
H4	0.000	0.000	2.495
H5	0.000	1.026	-1.634
H6	0.889	-0.513	-1.634
H7	-0.889	-0.513	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4535	2.6642	3.7340	1.0995	1.0995	1.0995
C2	1.4535		1.2107	2.2805	2.1144	2.1144	2.1144
C3	2.6642	1.2107		1.0698	3.2269	3.2269	3.2269
H4	3.7340	2.2805	1.0698		4.2549	4.2549	4.2549
H5	1.0995	2.1144	3.2269	4.2549		1.7772	1.7772
H6	1.0995	2.1144	3.2269	4.2549	1.7772		1.7772
H7	1.0995	2.1144	3.2269	4.2549	1.7772	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.068
C2	C1	H6	111.068	C2	C1	H7	111.068
C2	C3	H4	180.000	H5	C1	H6	107.828
H5	C1	H7	107.828	H6	C1	H7	107.828

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.456
2	C	0.193
3	C	-0.325
4	H	0.189
5	H	0.133
6	H	0.133
7	H	0.133

	x	y	z	Total
	0.000	0.000	-0.882	0.882
CHELPG
AIM
ESP

	x	y	z
x	4.328	0.000	0.000
y	0.000	4.328	-0.000
z	0.000	-0.000	8.000

<r²>	50.296
(<r²>)^1/2	7.092

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)