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	hartrees
Energy at 0K	-19.299623
Energy at 298.15K
HF Energy	-19.299623
Nuclear repulsion energy	31.414086

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	3466	3466	35.19	35.69	0.25	0.39
2	A₁	3053	3053	28.04	199.85	0.01	0.01
3	A₁	2217	2217	4.97	128.45	0.27	0.42
4	A₁	1427	1427	0.07	12.53	0.60	0.75
5	A₁	935	935	1.05	5.97	0.16	0.28
6	E	3123	3123	16.88	83.41	0.75	0.86
6	E	3123	3123	17.32	83.69	0.75	0.86
7	E	1499	1499	8.75	13.44	0.75	0.86
7	E	1499	1499	8.72	13.59	0.75	0.86
8	E	1067	1067	0.98	0.01	0.75	0.86
8	E	1066	1066	0.95	0.01	0.75	0.86
9	E	681	681	73.69	7.90	0.75	0.86
9	E	681	681	73.68	7.89	0.75	0.86
10	E	395	395	11.55	12.29	0.75	0.86
10	E	395	395	11.60	12.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.250
C2	0.000	0.000	0.222
C3	0.000	0.000	1.430
H4	0.000	0.000	2.498
H5	0.000	1.025	-1.637
H6	0.888	-0.512	-1.637
H7	-0.888	-0.512	-1.637

	C1	C2	C3	H4	H5	H6	H7
C1		1.4725	2.6804	3.7483	1.0954	1.0954	1.0954
C2	1.4725		1.2079	2.2758	2.1230	2.1230	2.1230
C3	2.6804	1.2079		1.0679	3.2338	3.2338	3.2338
H4	3.7483	2.2758	1.0679		4.2602	4.2602	4.2602
H5	1.0954	2.1230	3.2338	4.2602		1.7751	1.7751
H6	1.0954	2.1230	3.2338	4.2602	1.7751		1.7751
H7	1.0954	2.1230	3.2338	4.2602	1.7751	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.677
C2	C1	H6	110.677	C2	C1	H7	110.677
C2	C3	H4	180.000	H5	C1	H6	108.239
H5	C1	H7	108.239	H6	C1	H7	108.239

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/CEP-121G*

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	-0.640
2	C	0.633
3	C	-0.982
4	H	0.370
5	H	0.207
6	H	0.207
7	H	0.207

	x	y	z	Total
	0.000	0.000	-0.780	0.780
CHELPG
AIM
ESP

	x	y	z
x	3.157	0.000	0.000
y	0.000	3.161	0.001
z	0.000	0.001	7.156

<r²>	42.911
(<r²>)^1/2	6.551

All results from a given calculation for CH3CCH (propyne)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)