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	hartrees
Energy at 0K	-116.023219
Energy at 298.15K
HF Energy	-116.023219
Nuclear repulsion energy	58.478882

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	3487	3367	47.21	33.07	0.19	0.32
2	A₁	3037	2933	13.32	162.78	0.01	0.01
3	A₁	2227	2150	1.90	74.62	0.33	0.49
4	A₁	1470	1419	0.73	29.93	0.54	0.70
5	A₁	919	887	1.65	2.41	0.20	0.33
6	E	3097	2991	10.91	86.56	0.75	0.86
6	E	3097	2991	10.91	86.55	0.75	0.86
7	E	1552	1499	8.29	24.76	0.75	0.86
7	E	1552	1499	8.30	24.76	0.75	0.86
8	E	1101	1064	4.02	0.05	0.75	0.86
8	E	1101	1064	4.02	0.05	0.75	0.86
9	E	708	684	54.48	1.50	0.75	0.86
9	E	708	684	54.48	1.50	0.75	0.86
10	E	348	336	10.90	10.87	0.75	0.86
10	E	348	336	10.90	10.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.247
C2	0.000	0.000	0.219
C3	0.000	0.000	1.429
H4	0.000	0.000	2.492
H5	0.000	1.027	-1.634
H6	0.890	-0.514	-1.634
H7	-0.890	-0.514	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4655	2.6758	3.7386	1.0979	1.0979	1.0979
C2	1.4655		1.2103	2.2731	2.1184	2.1184	2.1184
C3	2.6758	1.2103		1.0628	3.2306	3.2306	3.2306
H4	3.7386	2.2731	1.0628		4.2516	4.2516	4.2516
H5	1.0979	2.1184	3.2306	4.2516		1.7795	1.7795
H6	1.0979	2.1184	3.2306	4.2516	1.7795		1.7795
H7	1.0979	2.1184	3.2306	4.2516	1.7795	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.644
C2	C1	H6	110.644	C2	C1	H7	110.644
C2	C3	H4	180.000	H5	C1	H6	108.273
H5	C1	H7	108.273	H6	C1	H7	108.273

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: TPSSh/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	-0.688
2	C	0.070
3	C	-0.383
4	H	0.268
5	H	0.244
6	H	0.244
7	H	0.244

	x	y	z	Total
	0.000	0.000	-0.753	0.753
CHELPG
AIM
ESP

<r²>	50.145
(<r²>)^1/2	7.081

All results from a given calculation for CH3CCH (propyne)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)