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	hartrees
Energy at 0K	-115.878990
Energy at 298.15K
HF Energy	-115.878990
Nuclear repulsion energy	58.837251

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	3628	3309	67.77	18.87	0.39	0.56
2	A₁	3183	2903	21.96	210.86	0.01	0.02
3	A₁	2385	2175	5.99	170.10	0.09	0.17
4	A₁	1514	1381	1.13	4.46	0.54	0.70
5	A₁	979	893	2.35	9.51	0.05	0.10
6	E	3259	2972	12.21	67.86	0.75	0.86
6	E	3259	2972	12.21	67.86	0.75	0.86
7	E	1576	1437	8.42	5.42	0.75	0.86
7	E	1576	1437	8.42	5.42	0.75	0.86
8	E	1135	1035	0.01	0.24	0.75	0.86
8	E	1135	1035	0.01	0.24	0.75	0.86
9	E	755	688	55.04	3.94	0.75	0.86
9	E	755	688	55.04	3.94	0.75	0.86
10	E	373	340	11.25	3.92	0.75	0.86
10	E	373	340	11.25	3.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.245
C2	0.000	0.000	0.225
C3	0.000	0.000	1.418
H4	0.000	0.000	2.479
H5	0.000	1.021	-1.623
H6	0.884	-0.510	-1.623
H7	-0.884	-0.510	-1.623

	C1	C2	C3	H4	H5	H6	H7
C1		1.4698	2.6632	3.7238	1.0886	1.0886	1.0886
C2	1.4698		1.1934	2.2541	2.1111	2.1111	2.1111
C3	2.6632	1.1934		1.0606	3.2081	3.2081	3.2081
H4	3.7238	2.2541	1.0606		4.2271	4.2271	4.2271
H5	1.0886	2.1111	3.2081	4.2271		1.7680	1.7680
H6	1.0886	2.1111	3.2081	4.2271	1.7680		1.7680
H7	1.0886	2.1111	3.2081	4.2271	1.7680	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.329
C2	C1	H6	110.329	C2	C1	H7	110.329
C2	C3	H4	180.000	H5	C1	H6	108.600
H5	C1	H7	108.600	H6	C1	H7	108.600

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HF/daug-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	0.250
2	C	-1.806
3	C	1.858
4	H	-0.510
5	H	0.069
6	H	0.069
7	H	0.069

	x	y	z	Total
	0.000	0.000	-0.797	0.797
CHELPG
AIM
ESP

<r²>	50.091
(<r²>)^1/2	7.077

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)