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	hartrees
Energy at 0K	-116.622784
Energy at 298.15K
HF Energy	-116.622784
Nuclear repulsion energy	58.751697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3517	3347	59.78
2	A₁	3069	2920	16.31
3	A₁	2268	2158	4.14
4	A₁	1425	1355	0.01
5	A₁	967	920	0.57
6	E	3147	2995	7.65
6	E	3147	2995	7.65
7	E	1491	1419	7.57
7	E	1491	1419	7.57
8	E	1059	1008	2.10
8	E	1059	1008	2.10
9	E	636	605	51.59
9	E	636	605	51.59
10	E	353	336	4.96
10	E	353	336	4.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.216
C3	0.000	0.000	1.422
H4	0.000	0.000	2.487
H5	0.000	1.021	-1.630
H6	0.884	-0.510	-1.630
H7	-0.884	-0.510	-1.630

	C1	C2	C3	H4	H5	H6	H7
C1		1.4540	2.6600	3.7246	1.0934	1.0934	1.0934
C2	1.4540		1.2060	2.2706	2.1097	2.1097	2.1097
C3	2.6600	1.2060		1.0646	3.2185	3.2185	3.2185
H4	3.7246	2.2706	1.0646		4.2416	4.2416	4.2416
H5	1.0934	2.1097	3.2185	4.2416		1.7676	1.7676
H6	1.0934	2.1097	3.2185	4.2416	1.7676		1.7676
H7	1.0934	2.1097	3.2185	4.2416	1.7676	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.031
C2	C1	H6	111.031	C2	C1	H7	111.031
C2	C3	H4	180.000	H5	C1	H6	107.867
H5	C1	H7	107.867	H6	C1	H7	107.867

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: mPW1PW91/6-31G**

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	-0.496
2	C	0.220
3	C	-0.427
4	H	0.190
5	H	0.171
6	H	0.171
7	H	0.171

	x	y	z	Total
	0.000	0.000	-0.740	0.740
CHELPG
AIM
ESP

<r²>	49.592
(<r²>)^1/2	7.042

All results from a given calculation for CH3CCH (propyne)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)