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	hartrees
Energy at 0K	-116.654249
Energy at 298.15K
HF Energy	-116.654249
Nuclear repulsion energy	58.966987

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	3483	3332	61.73	25.20	0.28	0.44
2	A₁	3058	2926	15.11	228.93	0.01	0.03
3	A₁	2254	2156	9.97	168.52	0.12	0.21
4	A₁	1418	1356	0.02	9.14	0.47	0.64
5	A₁	949	908	0.33	6.20	0.02	0.04
6	E	3131	2995	5.10	69.11	0.75	0.86
6	E	3131	2995	5.12	69.33	0.75	0.86
7	E	1485	1420	9.65	5.49	0.75	0.86
7	E	1485	1420	9.67	5.57	0.75	0.86
8	E	1061	1015	0.28	0.31	0.75	0.86
8	E	1061	1015	0.28	0.30	0.75	0.86
9	E	695	665	48.42	3.21	0.75	0.86
9	E	695	665	48.42	3.24	0.75	0.86
10	E	353	338	11.20	3.17	0.75	0.86
10	E	353	338	11.20	3.26	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		1.4554	2.6517	3.7135	1.0897	1.0897	1.0897
C2	1.4554		1.1963	2.2581	2.1037	2.1037	2.1037
C3	2.6517	1.1963		1.0618	3.2031	3.2031	3.2031
H4	3.7135	2.2581	1.0618		4.2232	4.2232	4.2232
H5	1.0897	2.1037	3.2031	4.2232		1.7658	1.7658
H6	1.0897	2.1037	3.2031	4.2232	1.7658		1.7658
H7	1.0897	2.1037	3.2031	4.2232	1.7658	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.679
C2	C1	H6	110.679	C2	C1	H7	110.679
C2	C3	H4	180.000	H5	C1	H6	108.237
H5	C1	H7	108.237	H6	C1	H7	108.237

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/aug-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	-0.701
2	C	0.869
3	C	-1.354
4	H	0.376
5	H	0.270
6	H	0.270
7	H	0.270

	x	y	z	Total
	0.000	0.000	-0.830	0.830
CHELPG
AIM
ESP

	x	y	z
x	4.339	0.000	0.000
y	0.000	4.339	-0.000
z	0.000	-0.000	7.489

<r²>	49.675
(<r²>)^1/2	7.048

All results from a given calculation for CH3CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)