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	hartrees
Energy at 0K	-116.654382
Energy at 298.15K
HF Energy	-116.654382
Nuclear repulsion energy	58.966184

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	3480	3480	61.64	23.29	0.29	0.45
2	A₁	3058	3058	15.09	237.04	0.01	0.01
3	A₁	2254	2254	9.93	167.12	0.12	0.21
4	A₁	1416	1416	0.02	10.57	0.46	0.63
5	A₁	949	949	0.33	6.45	0.02	0.04
6	E	3131	3131	5.10	63.73	0.75	0.86
6	E	3131	3131	5.12	64.39	0.75	0.86
7	E	1485	1485	9.69	5.86	0.75	0.86
7	E	1485	1485	9.70	6.02	0.75	0.86
8	E	1061	1061	0.29	0.18	0.75	0.86
8	E	1061	1061	0.29	0.18	0.75	0.86
9	E	695	695	48.48	3.13	0.75	0.86
9	E	695	695	48.48	3.07	0.75	0.86
10	E	353	353	11.15	3.64	0.75	0.86
10	E	353	353	11.15	3.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.236
C2	0.000	0.000	0.219
C3	0.000	0.000	1.415
H4	0.000	0.000	2.477
H5	0.000	1.019	-1.621
H6	0.883	-0.510	-1.621
H7	-0.883	-0.510	-1.621

	C1	C2	C3	H4	H5	H6	H7
C1		1.4555	2.6518	3.7137	1.0896	1.0896	1.0896
C2	1.4555		1.1963	2.2582	2.1038	2.1038	2.1038
C3	2.6518	1.1963		1.0619	3.2032	3.2032	3.2032
H4	3.7137	2.2582	1.0619		4.2234	4.2234	4.2234
H5	1.0896	2.1038	3.2032	4.2234		1.7656	1.7656
H6	1.0896	2.1038	3.2032	4.2234	1.7656		1.7656
H7	1.0896	2.1038	3.2032	4.2234	1.7656	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.685
C2	C1	H6	110.685	C2	C1	H7	110.685
C2	C3	H4	180.000	H5	C1	H6	108.231
H5	C1	H7	108.231	H6	C1	H7	108.231

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/daug-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	-0.560
2	C	1.103
3	C	-1.860
4	H	1.015
5	H	0.100
6	H	0.100
7	H	0.100

	x	y	z	Total
	0.000	0.000	-0.831	0.831
CHELPG
AIM
ESP

	x	y	z
x	4.356	0.000	0.000
y	0.000	4.355	-0.000
z	0.000	-0.000	7.488

<r²>	49.676
(<r²>)^1/2	7.048

All results from a given calculation for CH3CCH (propyne)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)