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	hartrees
Energy at 0K	-115.970989
Energy at 298.15K
HF Energy	-115.970989
Nuclear repulsion energy	58.616131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3500	3364	55.46
2	A₁	3050	2932	10.11
3	A₁	2252	2165	2.13
4	A₁	1465	1408	2.88
5	A₁	936	900	1.10
6	E	3116	2995	6.96
6	E	3116	2995	6.96
7	E	1543	1483	10.25
7	E	1543	1483	10.25
8	E	1100	1057	6.47
8	E	1100	1057	6.47
9	E	726	697	54.37
9	E	726	697	54.37
10	E	356	342	12.06
10	E	356	342	12.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.242
C2	0.000	0.000	0.218
C3	0.000	0.000	1.425
H4	0.000	0.000	2.488
H5	0.000	1.026	-1.631
H6	0.889	-0.513	-1.631
H7	-0.889	-0.513	-1.631

	C1	C2	C3	H4	H5	H6	H7
C1		1.4599	2.6671	3.7301	1.0973	1.0973	1.0973
C2	1.4599		1.2072	2.2702	2.1143	2.1143	2.1143
C3	2.6671	1.2072		1.0629	3.2235	3.2235	3.2235
H4	3.7301	2.2702	1.0629		4.2447	4.2447	4.2447
H5	1.0973	2.1143	3.2235	4.2447		1.7774	1.7774
H6	1.0973	2.1143	3.2235	4.2447	1.7774		1.7774
H7	1.0973	2.1143	3.2235	4.2447	1.7774	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.746
C2	C1	H6	110.746	C2	C1	H7	110.746
C2	C3	H4	180.000	H5	C1	H6	108.167
H5	C1	H7	108.167	H6	C1	H7	108.167

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3PW91/3-21G

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	-0.725
2	C	0.084
3	C	-0.393
4	H	0.271
5	H	0.255
6	H	0.255
7	H	0.255

	x	y	z	Total
	0.000	0.000	-0.765	0.765
CHELPG
AIM
ESP

<r²>	49.905
(<r²>)^1/2	7.064

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃CCH (propyne)