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	hartrees
Energy at 0K	-115.982882
Energy at 298.15K
HF Energy	-115.982882
Nuclear repulsion energy	58.704383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3520	3342	56.80
2	A₁	3069	2914	9.24
3	A₁	2268	2154	2.09
4	A₁	1474	1399	3.27
5	A₁	944	896	1.16
6	E	3137	2979	6.14
6	E	3137	2979	6.14
7	E	1551	1473	10.60
7	E	1551	1473	10.60
8	E	1106	1051	6.56
8	E	1106	1051	6.56
9	E	739	702	54.11
9	E	739	702	54.11
10	E	361	343	12.91
10	E	361	343	12.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.218
C3	0.000	0.000	1.423
H4	0.000	0.000	2.484
H5	0.000	1.025	-1.628
H6	0.887	-0.512	-1.628
H7	-0.887	-0.512	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4579	2.6632	3.7245	1.0956	1.0956	1.0956
C2	1.4579		1.2054	2.2666	2.1111	2.1111	2.1111
C3	2.6632	1.2054		1.0612	3.2186	3.2186	3.2186
H4	3.7245	2.2666	1.0612		4.2381	4.2381	4.2381
H5	1.0956	2.1111	3.2186	4.2381		1.7748	1.7748
H6	1.0956	2.1111	3.2186	4.2381	1.7748		1.7748
H7	1.0956	2.1111	3.2186	4.2381	1.7748	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.734
C2	C1	H6	110.734	C2	C1	H7	110.734
C2	C3	H4	180.000	H5	C1	H6	108.179
H5	C1	H7	108.179	H6	C1	H7	108.179

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: mPW1PW91/3-21G*

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	-0.729
2	C	0.075
3	C	-0.397
4	H	0.276
5	H	0.258
6	H	0.258
7	H	0.258

	x	y	z	Total
	0.000	0.000	-0.763	0.763
CHELPG
AIM
ESP

<r²>	49.790
(<r²>)^1/2	7.056

All results from a given calculation for CH3CCH (propyne)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)