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	hartrees
Energy at 0K	-116.508932
Energy at 298.15K
HF Energy	-116.508932
Nuclear repulsion energy	58.553244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3505	3370	68.22	30.79	0.25	0.40
2	A₁	3058	2941	15.49	206.88	0.01	0.02
3	A₁	2260	2173	6.74	108.35	0.31	0.47
4	A₁	1386	1333	0.08	16.01	0.50	0.67
5	A₁	973	935	0.17	3.70	0.16	0.28
6	E	3144	3023	4.23	91.94	0.75	0.86
6	E	3144	3023	4.23	91.95	0.75	0.86
7	E	1446	1390	9.05	14.47	0.75	0.86
7	E	1446	1390	9.05	14.47	0.75	0.86
8	E	1036	996	1.66	0.18	0.75	0.86
8	E	1036	996	1.66	0.18	0.75	0.86
9	E	666	640	41.22	0.87	0.75	0.86
9	E	666	640	41.22	0.87	0.75	0.86
10	E	348	334	7.66	8.81	0.75	0.86
10	E	348	334	7.66	8.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.214
C3	0.000	0.000	1.426
H4	0.000	0.000	2.498
H5	0.000	1.028	-1.634
H6	0.890	-0.514	-1.634
H7	-0.890	-0.514	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4538	2.6652	3.7375	1.1006	1.1006	1.1006
C2	1.4538		1.2114	2.2836	2.1145	2.1145	2.1145
C3	2.6652	1.2114		1.0722	3.2274	3.2274	3.2274
H4	3.7375	2.2836	1.0722		4.2576	4.2576	4.2576
H5	1.1006	2.1145	3.2274	4.2576		1.7799	1.7799
H6	1.1006	2.1145	3.2274	4.2576	1.7799		1.7799
H7	1.1006	2.1145	3.2274	4.2576	1.7799	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.988
C2	C1	H6	110.988	C2	C1	H7	110.988
C2	C3	H4	180.000	H5	C1	H6	107.912
H5	C1	H7	107.912	H6	C1	H7	107.912

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.018
2	C	0.157
3	C	-0.391
4	H	0.003
5	H	0.083
6	H	0.083
7	H	0.083

	x	y	z	Total
	0.000	0.000	-0.796	0.796
CHELPG
AIM
ESP

<r²>	49.986
(<r²>)^1/2	7.070

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)