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	hartrees
Energy at 0K	-116.297767
Energy at 298.15K
HF Energy	-115.872374
Nuclear repulsion energy	58.030636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3486	3335	51.26
2	A₁	3077	2944	18.44
3	A₁	2228	2131	1.09
4	A₁	1423	1361	1.19
5	A₁	953	912	1.05
6	E	3164	3027	8.74
6	E	3164	3027	8.74
7	E	1485	1420	6.61
7	E	1485	1420	6.61
8	E	1063	1017	0.30
8	E	1063	1017	0.30
9	E	645	617	37.77
9	E	645	617	37.77
10	E	333	319	6.25
10	E	333	319	6.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.256
C2	0.000	0.000	0.219
C3	0.000	0.000	1.440
H4	0.000	0.000	2.517
H5	0.000	1.032	-1.646
H6	0.894	-0.516	-1.646
H7	-0.894	-0.516	-1.646

	C1	C2	C3	H4	H5	H6	H7
C1		1.4758	2.6969	3.7738	1.1033	1.1033	1.1033
C2	1.4758		1.2211	2.2979	2.1320	2.1320	2.1320
C3	2.6969	1.2211		1.0769	3.2545	3.2545	3.2545
H4	3.7738	2.2979	1.0769		4.2894	4.2894	4.2894
H5	1.1033	2.1320	3.2545	4.2894		1.7880	1.7880
H6	1.1033	2.1320	3.2545	4.2894	1.7880		1.7880
H7	1.1033	2.1320	3.2545	4.2894	1.7880	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.674
C2	C1	H6	110.674	C2	C1	H7	110.674
C2	C3	H4	180.000	H5	C1	H6	108.242
H5	C1	H7	108.242	H6	C1	H7	108.242

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCD/cc-pVDZ

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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All results from a given calculation for CH3CCH (propyne)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)