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	hartrees
Energy at 0K	-116.653134
Energy at 298.15K
HF Energy	-116.653134
Nuclear repulsion energy	58.963049

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	3334	61.63	24.73	0.35	0.52
2	A₁	3059	2924	14.69	209.84	0.01	0.02
3	A₁	2257	2158	8.04	117.99	0.25	0.40
4	A₁	1420	1357	0.02	9.42	0.48	0.65
5	A₁	949	907	0.32	4.02	0.09	0.17
6	E	3132	2994	6.12	74.26	0.75	0.86
6	E	3132	2994	6.13	74.45	0.75	0.86
7	E	1486	1420	8.84	8.24	0.75	0.86
7	E	1486	1420	8.87	8.26	0.75	0.86
8	E	1061	1014	0.57	0.21	0.75	0.86
8	E	1061	1014	0.57	0.21	0.75	0.86
9	E	695	665	46.70	3.10	0.75	0.86
9	E	695	665	46.70	3.10	0.75	0.86
10	E	353	337	10.52	7.16	0.75	0.86
10	E	353	337	10.52	7.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.237
C2	0.000	0.000	0.219
C3	0.000	0.000	1.415
H4	0.000	0.000	2.477
H5	0.000	1.020	-1.622
H6	0.883	-0.510	-1.622
H7	-0.883	-0.510	-1.622

	C1	C2	C3	H4	H5	H6	H7
C1		1.4556	2.6519	3.7135	1.0898	1.0898	1.0898
C2	1.4556		1.1963	2.2579	2.1041	2.1041	2.1041
C3	2.6519	1.1963		1.0616	3.2035	3.2035	3.2035
H4	3.7135	2.2579	1.0616		4.2234	4.2234	4.2234
H5	1.0898	2.1041	3.2035	4.2234		1.7658	1.7658
H6	1.0898	2.1041	3.2035	4.2234	1.7658		1.7658
H7	1.0898	2.1041	3.2035	4.2234	1.7658	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.689
C2	C1	H6	110.689	C2	C1	H7	110.689
C2	C3	H4	180.000	H5	C1	H6	108.227
H5	C1	H7	108.227	H6	C1	H7	108.227

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.215
2	C	-0.007
3	C	-0.202
4	H	0.120
5	H	0.102
6	H	0.102
7	H	0.102

	x	y	z	Total
	0.000	0.000	-0.816	0.816
CHELPG
AIM
ESP

	x	y	z
x	3.565	0.000	0.000
y	0.000	3.565	-0.000
z	0.000	-0.000	7.206

<r²>	49.606
(<r²>)^1/2	7.043

All results from a given calculation for CH3CCH (propyne)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)