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	hartrees
Energy at 0K	-116.618091
Energy at 298.15K
HF Energy	-116.618091
Nuclear repulsion energy	58.628736

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	3433	3384	56.63	29.08	0.19	0.31
2	A₁	2977	2934	22.80	237.88	0.02	0.03
3	A₁	2179	2148	9.88	141.18	0.23	0.38
4	A₁	1389	1369	0.01	19.76	0.51	0.67
5	A₁	929	916	0.28	2.40	0.07	0.14
6	E	3039	2995	10.88	89.23	0.75	0.86
6	E	3039	2995	10.88	89.23	0.75	0.86
7	E	1452	1431	8.18	12.14	0.75	0.86
7	E	1452	1431	8.17	12.14	0.75	0.86
8	E	1032	1017	0.46	0.01	0.75	0.86
8	E	1032	1017	0.46	0.01	0.75	0.86
9	E	606	597	54.51	4.17	0.75	0.86
9	E	606	597	54.51	4.18	0.75	0.86
10	E	321	317	7.79	11.53	0.75	0.86
10	E	321	316	7.79	11.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.216
C3	0.000	0.000	1.425
H4	0.000	0.000	2.491
H5	0.000	1.024	-1.633
H6	0.887	-0.512	-1.633
H7	-0.887	-0.512	-1.633

	C1	C2	C3	H4	H5	H6	H7
C1		1.4558	2.6648	3.7307	1.0970	1.0970	1.0970
C2	1.4558		1.2090	2.2749	2.1138	2.1138	2.1138
C3	2.6648	1.2090		1.0659	3.2251	3.2251	3.2251
H4	3.7307	2.2749	1.0659		4.2494	4.2494	4.2494
H5	1.0970	2.1138	3.2251	4.2494		1.7736	1.7736
H6	1.0970	2.1138	3.2251	4.2494	1.7736		1.7736
H7	1.0970	2.1138	3.2251	4.2494	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.018
C2	C1	H6	111.018	C2	C1	H7	111.018
C2	C3	H4	180.000	H5	C1	H6	107.882
H5	C1	H7	107.882	H6	C1	H7	107.882

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B97D3/TZVP

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	-0.470
2	C	0.035
3	C	-0.121
4	H	0.128
5	H	0.143
6	H	0.143
7	H	0.143

	x	y	z	Total
	0.000	0.000	-0.857	0.857
CHELPG
AIM
ESP

<r²>	50.149
(<r²>)^1/2	7.082

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)