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	hartrees
Energy at 0K	-19.289238
Energy at 298.15K
HF Energy	-19.289238
Nuclear repulsion energy	31.339241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3452	3346	49.51
2	A₁	3020	2927	28.08
3	A₁	2188	2121	5.11
4	A₁	1419	1376	0.51
5	A₁	919	891	1.44
6	E	3086	2991	16.77
6	E	3086	2991	16.77
7	E	1490	1444	7.37
7	E	1490	1444	7.37
8	E	1059	1026	0.83
8	E	1059	1026	0.83
9	E	638	618	76.82
9	E	638	618	76.82
10	E	392	380	8.06
10	E	392	380	8.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.202
C2	0.000	0.000	0.273
C3	0.000	0.000	1.485
H4	0.000	0.000	2.554
H5	0.000	1.025	-1.593
H6	0.888	-0.513	-1.593
H7	-0.888	-0.513	-1.593

	C1	C2	C3	H4	H5	H6	H7
C1		1.4743	2.6872	3.7555	1.0975	1.0975	1.0975
C2	1.4743		1.2129	2.2812	2.1287	2.1287	2.1287
C3	2.6872	1.2129		1.0683	3.2447	3.2447	3.2447
H4	3.7555	2.2812	1.0683		4.2716	4.2716	4.2716
H5	1.0975	2.1287	3.2447	4.2716		1.7760	1.7760
H6	1.0975	2.1287	3.2447	4.2716	1.7760		1.7760
H7	1.0975	2.1287	3.2447	4.2716	1.7760	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.884
C2	C1	H6	110.884	C2	C1	H7	110.884
C2	C3	H4	180.000	H5	C1	H6	108.022
H5	C1	H7	108.022	H6	C1	H7	108.022

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3LYP/CEP-121G*

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	-0.640
2	C	0.585
3	C	-0.907
4	H	0.380
5	H	0.194
6	H	0.194
7	H	0.194

	x	y	z	Total
	0.000	0.000	-0.789	0.789
CHELPG
AIM
ESP

<r²>	43.195
(<r²>)^1/2	6.572

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)