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	hartrees
Energy at 0K	-115.956712
Energy at 298.15K
HF Energy	-115.956712
Nuclear repulsion energy	58.618829

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	3529	3383	55.55	29.63	0.18	0.31
2	A₁	3084	2957	5.52	141.92	0.00	0.01
3	A₁	2288	2193	1.29	67.52	0.33	0.50
4	A₁	1476	1415	2.92	22.95	0.58	0.73
5	A₁	937	899	1.67	3.17	0.23	0.37
6	E	3149	3019	3.96	73.63	0.75	0.86
6	E	3149	3019	3.88	73.62	0.75	0.86
7	E	1553	1489	10.22	23.39	0.75	0.86
7	E	1553	1489	10.23	23.40	0.75	0.86
8	E	1112	1066	5.54	0.07	0.75	0.86
8	E	1112	1066	5.53	0.07	0.75	0.86
9	E	792	759	47.57	1.66	0.75	0.86
9	E	792	759	47.58	1.66	0.75	0.86
10	E	366	351	13.35	10.94	0.75	0.86
10	E	366	351	13.34	11.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.245
C2	0.000	0.000	0.221
C3	0.000	0.000	1.425
H4	0.000	0.000	2.487
H5	0.000	1.025	-1.629
H6	0.888	-0.513	-1.629
H7	-0.888	-0.513	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4661	2.6705	3.7322	1.0946	1.0946	1.0946
C2	1.4661		1.2044	2.2661	2.1149	2.1149	2.1149
C3	2.6705	1.2044		1.0618	3.2217	3.2217	3.2217
H4	3.7322	2.2661	1.0618		4.2418	4.2418	4.2418
H5	1.0946	2.1149	3.2217	4.2418		1.7754	1.7754
H6	1.0946	2.1149	3.2217	4.2418	1.7754		1.7754
H7	1.0946	2.1149	3.2217	4.2418	1.7754	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.528
C2	C1	H6	110.528	C2	C1	H7	110.528
C2	C3	H4	180.000	H5	C1	H6	108.394
H5	C1	H7	108.394	H6	C1	H7	108.394

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: M06-2X/3-21G

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	-0.639
2	C	0.037
3	C	-0.383
4	H	0.261
5	H	0.241
6	H	0.241
7	H	0.241

	x	y	z	Total
	0.000	0.000	-0.716	0.716
CHELPG
AIM
ESP

	x	y	z
x	2.250	0.000	0.000
y	0.000	2.253	-0.002
z	0.000	-0.002	6.146

<r²>	50.031
(<r²>)^1/2	7.073

All results from a given calculation for CH3CCH (propyne)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for CH₃CCH (propyne)