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	hartrees
Energy at 0K	-116.592960
Energy at 298.15K
HF Energy	-116.592960
Nuclear repulsion energy	58.755801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3506	3347	56.40
2	A₁	3061	2922	16.49
3	A₁	2260	2158	4.09
4	A₁	1415	1351	0.08
5	A₁	964	920	0.51
6	E	3138	2996	8.08
6	E	3138	2996	8.08
7	E	1483	1416	7.03
7	E	1483	1416	7.03
8	E	1051	1003	1.99
8	E	1051	1003	1.99
9	E	626	598	49.11
9	E	626	598	49.11
10	E	350	334	4.52
10	E	350	334	4.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.237
C2	0.000	0.000	0.216
C3	0.000	0.000	1.422
H4	0.000	0.000	2.487
H5	0.000	1.020	-1.630
H6	0.883	-0.510	-1.630
H7	-0.883	-0.510	-1.630

	C1	C2	C3	H4	H5	H6	H7
C1		1.4533	2.6598	3.7246	1.0930	1.0930	1.0930
C2	1.4533		1.2065	2.2713	2.1091	2.1091	2.1091
C3	2.6598	1.2065		1.0648	3.2185	3.2185	3.2185
H4	3.7246	2.2713	1.0648		4.2418	4.2418	4.2418
H5	1.0930	2.1091	3.2185	4.2418		1.7668	1.7668
H6	1.0930	2.1091	3.2185	4.2418	1.7668		1.7668
H7	1.0930	2.1091	3.2185	4.2418	1.7668	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.060
C2	C1	H6	111.060	C2	C1	H7	111.060
C2	C3	H4	180.000	H5	C1	H6	107.837
H5	C1	H7	107.837	H6	C1	H7	107.837

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B1B95/6-31G**

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	-0.452
2	C	0.221
3	C	-0.417
4	H	0.171
5	H	0.159
6	H	0.159
7	H	0.159

	x	y	z	Total
	0.000	0.000	-0.734	0.734
CHELPG
AIM
ESP

<r²>	49.594
(<r²>)^1/2	7.042

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)