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	hartrees
Energy at 0K	-116.514528
Energy at 298.15K
HF Energy	-116.514528
Nuclear repulsion energy	58.561286

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	3502	3368	66.68	26.65	0.26	0.41
2	A₁	3056	2938	15.81	248.84	0.02	0.04
3	A₁	2245	2159	10.90	174.46	0.14	0.25
4	A₁	1380	1327	0.01	10.47	0.45	0.62
5	A₁	966	929	0.28	5.94	0.03	0.05
6	E	3139	3019	4.49	75.62	0.75	0.86
6	E	3139	3019	4.49	75.63	0.75	0.86
7	E	1444	1388	9.57	5.88	0.75	0.86
7	E	1444	1388	9.57	5.88	0.75	0.86
8	E	1028	989	0.21	0.27	0.75	0.86
8	E	1028	989	0.21	0.27	0.75	0.86
9	E	627	603	52.69	3.09	0.75	0.86
9	E	627	603	52.69	3.10	0.75	0.86
10	E	329	316	7.97	4.24	0.75	0.86
10	E	329	316	7.97	4.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.214
C3	0.000	0.000	1.426
H4	0.000	0.000	2.496
H5	0.000	1.027	-1.630
H6	0.890	-0.514	-1.630
H7	-0.890	-0.514	-1.630

	C1	C2	C3	H4	H5	H6	H7
C1		1.4558	2.6675	3.7375	1.0984	1.0984	1.0984
C2	1.4558		1.2117	2.2817	2.1112	2.1112	2.1112
C3	2.6675	1.2117		1.0700	3.2241	3.2241	3.2241
H4	3.7375	2.2817	1.0700		4.2520	4.2520	4.2520
H5	1.0984	2.1112	3.2241	4.2520		1.7795	1.7795
H6	1.0984	2.1112	3.2241	4.2520	1.7795		1.7795
H7	1.0984	2.1112	3.2241	4.2520	1.7795	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.715
C2	C1	H6	110.715	C2	C1	H7	110.715
C2	C3	H4	180.000	H5	C1	H6	108.199
H5	C1	H7	108.199	H6	C1	H7	108.199

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.331
2	C	-0.736
3	C	1.142
4	H	-0.632
5	H	-0.035
6	H	-0.035
7	H	-0.035

	x	y	z	Total
	0.000	0.000	-0.856	0.856
CHELPG
AIM
ESP

<r²>	50.235
(<r²>)^1/2	7.088

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)