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	hartrees
Energy at 0K	-116.668115
Energy at 298.15K
HF Energy	-116.668115
Nuclear repulsion energy	58.464252

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	3483	66.25	26.42	0.30	0.46
2	A₁	3030	3030	19.29	251.52	0.02	0.04
3	A₁	2223	2223	9.45	185.65	0.12	0.22
4	A₁	1390	1390	0.08	12.63	0.43	0.60
5	A₁	945	945	0.45	5.76	0.02	0.04
6	E	3099	3099	7.03	80.10	0.75	0.86
6	E	3099	3099	7.03	80.03	0.75	0.86
7	E	1452	1452	8.56	6.53	0.75	0.86
7	E	1452	1452	8.56	6.55	0.75	0.86
8	E	1035	1035	0.09	0.17	0.75	0.86
8	E	1035	1035	0.08	0.17	0.75	0.86
9	E	598	598	52.28	2.47	0.75	0.86
9	E	598	598	52.28	2.48	0.75	0.86
10	E	315	315	6.39	3.56	0.75	0.86
10	E	315	315	6.39	3.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.245
C2	0.000	0.000	0.217
C3	0.000	0.000	1.429
H4	0.000	0.000	2.497
H5	0.000	1.027	-1.635
H6	0.890	-0.514	-1.635
H7	-0.890	-0.514	-1.635

	C1	C2	C3	H4	H5	H6	H7
C1		1.4619	2.6741	3.7423	1.0987	1.0987	1.0987
C2	1.4619		1.2123	2.2804	2.1173	2.1173	2.1173
C3	2.6741	1.2123		1.0682	3.2313	3.2313	3.2313
H4	3.7423	2.2804	1.0682		4.2576	4.2576	4.2576
H5	1.0987	2.1173	3.2313	4.2576		1.7794	1.7794
H6	1.0987	2.1173	3.2313	4.2576	1.7794		1.7794
H7	1.0987	2.1173	3.2313	4.2576	1.7794	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.766
C2	C1	H6	110.766	C2	C1	H7	110.766
C2	C3	H4	180.000	H5	C1	H6	108.146
H5	C1	H7	108.146	H6	C1	H7	108.146

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3LYP/daug-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	0.403
2	C	-1.300
3	C	2.268
4	H	-0.914
5	H	-0.153
6	H	-0.153
7	H	-0.153

	x	y	z	Total
	0.000	0.000	-0.849	0.849
CHELPG
AIM
ESP

<r²>	50.542
(<r²>)^1/2	7.109

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)