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	hartrees
Energy at 0K	-116.531037
Energy at 298.15K
HF Energy	-116.395348
Nuclear repulsion energy	58.508494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3509	3342	58.23
2	A₁	3080	2934	19.59
3	A₁	2199	2094	5.24
4	A₁	1440	1372	0.12
5	A₁	947	902	1.02
6	E	3155	3005	7.88
6	E	3155	3005	7.88
7	E	1506	1435	8.14
7	E	1506	1435	8.14
8	E	1070	1019	0.25
8	E	1070	1019	0.25
9	E	603	574	68.39
9	E	603	574	68.39
10	E	320	305	5.75
10	E	320	305	5.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.246
C2	0.000	0.000	0.216
C3	0.000	0.000	1.431
H4	0.000	0.000	2.495
H5	0.000	1.021	-1.634
H6	0.884	-0.510	-1.634
H7	-0.884	-0.510	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4621	2.6768	3.7407	1.0918	1.0918	1.0918
C2	1.4621		1.2147	2.2786	2.1129	2.1129	2.1129
C3	2.6768	1.2147		1.0640	3.2302	3.2302	3.2302
H4	3.7407	2.2786	1.0640		4.2529	4.2529	4.2529
H5	1.0918	2.1129	3.2302	4.2529		1.7677	1.7677
H6	1.0918	2.1129	3.2302	4.2529	1.7677		1.7677
H7	1.0918	2.1129	3.2302	4.2529	1.7677	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.811
C2	C1	H6	110.811	C2	C1	H7	110.811
C2	C3	H4	180.000	H5	C1	H6	108.099
H5	C1	H7	108.099	H6	C1	H7	108.099

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP/6-31+G**

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	-0.852
2	C	0.210
3	C	-0.105
4	H	0.224
5	H	0.174
6	H	0.174
7	H	0.174

<r²>	50.490
(<r²>)^1/2	7.106

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)