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	hartrees
Energy at 0K	-116.610884
Energy at 298.15K
HF Energy	-116.610884
Nuclear repulsion energy	58.666264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3498	3352	58.08
2	A₁	3049	2922	17.57
3	A₁	2251	2158	4.21
4	A₁	1417	1358	0.03
5	A₁	960	920	0.54
6	E	3125	2995	8.56
6	E	3125	2995	8.56
7	E	1483	1422	7.28
7	E	1483	1422	7.28
8	E	1053	1009	2.14
8	E	1053	1009	2.14
9	E	622	596	51.83
9	E	622	596	51.83
10	E	349	334	4.43
10	E	349	334	4.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.239
C2	0.000	0.000	0.216
C3	0.000	0.000	1.424
H4	0.000	0.000	2.490
H5	0.000	1.022	-1.633
H6	0.885	-0.511	-1.633
H7	-0.885	-0.511	-1.633

	C1	C2	C3	H4	H5	H6	H7
C1		1.4553	2.6635	3.7296	1.0952	1.0952	1.0952
C2	1.4553		1.2082	2.2742	2.1130	2.1130	2.1130
C3	2.6635	1.2082		1.0661	3.2238	3.2238	3.2238
H4	3.7296	2.2742	1.0661		4.2484	4.2484	4.2484
H5	1.0952	2.1130	3.2238	4.2484		1.7700	1.7700
H6	1.0952	2.1130	3.2238	4.2484	1.7700		1.7700
H7	1.0952	2.1130	3.2238	4.2484	1.7700	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.087
C2	C1	H6	111.087	C2	C1	H7	111.087
C2	C3	H4	180.000	H5	C1	H6	107.808
H5	C1	H7	107.808	H6	C1	H7	107.808

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3PW91/6-31G**

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	-0.495
2	C	0.231
3	C	-0.426
4	H	0.187
5	H	0.168
6	H	0.168
7	H	0.168

	x	y	z	Total
	0.000	0.000	-0.742	0.742
CHELPG
AIM
ESP

<r²>	49.709
(<r²>)^1/2	7.050

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)