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	hartrees
Energy at 0K	-116.619137
Energy at 298.15K
HF Energy	-116.619137
Nuclear repulsion energy	58.523845

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	3487	64.41	26.70	0.29	0.44
2	A₁	3039	3039	17.82	250.18	0.02	0.04
3	A₁	2230	2230	10.56	182.34	0.12	0.22
4	A₁	1381	1381	0.00	12.03	0.45	0.62
5	A₁	957	957	0.28	6.08	0.02	0.04
6	E	3120	3120	5.73	77.09	0.75	0.86
6	E	3120	3120	5.73	77.06	0.75	0.86
7	E	1447	1447	9.19	6.25	0.75	0.86
7	E	1447	1447	9.19	6.24	0.75	0.86
8	E	1028	1028	0.16	0.19	0.75	0.86
8	E	1028	1028	0.16	0.19	0.75	0.86
9	E	605	605	52.52	2.48	0.75	0.86
9	E	605	605	52.52	2.47	0.75	0.86
10	E	320	320	6.81	3.46	0.75	0.86
10	E	320	320	6.81	3.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.215
C3	0.000	0.000	1.427
H4	0.000	0.000	2.497
H5	0.000	1.027	-1.632
H6	0.890	-0.514	-1.632
H7	-0.890	-0.514	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4573	2.6699	3.7391	1.0986	1.0986	1.0986
C2	1.4573		1.2126	2.2818	2.1130	2.1130	2.1130
C3	2.6699	1.2126		1.0692	3.2269	3.2269	3.2269
H4	3.7391	2.2818	1.0692		4.2541	4.2541	4.2541
H5	1.0986	2.1130	3.2269	4.2541		1.7795	1.7795
H6	1.0986	2.1130	3.2269	4.2541	1.7795		1.7795
H7	1.0986	2.1130	3.2269	4.2541	1.7795	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.741
C2	C1	H6	110.741	C2	C1	H7	110.741
C2	C3	H4	180.000	H5	C1	H6	108.172
H5	C1	H7	108.172	H6	C1	H7	108.172

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3PW91/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	-0.073
2	C	-1.138
3	C	1.943
4	H	-0.721
5	H	-0.004
6	H	-0.004
7	H	-0.004

	x	y	z	Total
	0.000	0.000	-0.857	0.857
CHELPG
AIM
ESP

<r²>	50.267
(<r²>)^1/2	7.090

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)