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	hartrees
Energy at 0K	-116.601275
Energy at 298.15K
HF Energy	-116.601275
Nuclear repulsion energy	58.671834

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	3504	3504	64.80	28.11	0.27	0.43
2	A₁	3063	3063	16.53	245.99	0.02	0.04
3	A₁	2248	2248	10.43	182.04	0.12	0.22
4	A₁	1384	1384	0.00	10.84	0.46	0.63
5	A₁	964	964	0.29	6.78	0.03	0.05
6	E	3145	3145	5.24	75.86	0.75	0.86
6	E	3145	3145	5.24	75.83	0.75	0.86
7	E	1451	1451	9.10	6.19	0.75	0.86
7	E	1451	1451	9.10	6.19	0.75	0.86
8	E	1030	1030	0.15	0.18	0.75	0.86
8	E	1030	1030	0.15	0.18	0.75	0.86
9	E	614	614	50.95	2.51	0.75	0.86
9	E	614	614	50.96	2.51	0.75	0.86
10	E	325	325	7.24	3.49	0.75	0.86
10	E	325	325	7.24	3.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.214
C3	0.000	0.000	1.424
H4	0.000	0.000	2.491
H5	0.000	1.025	-1.627
H6	0.887	-0.512	-1.627
H7	-0.887	-0.512	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4543	2.6637	3.7307	1.0952	1.0952	1.0952
C2	1.4543		1.2094	2.2764	2.1069	2.1069	2.1069
C3	2.6637	1.2094		1.0670	3.2179	3.2179	3.2179
H4	3.7307	2.2764	1.0670		4.2430	4.2430	4.2430
H5	1.0952	2.1069	3.2179	4.2430		1.7746	1.7746
H6	1.0952	2.1069	3.2179	4.2430	1.7746		1.7746
H7	1.0952	2.1069	3.2179	4.2430	1.7746	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.680
C2	C1	H6	110.680	C2	C1	H7	110.680
C2	C3	H4	180.000	H5	C1	H6	108.236
H5	C1	H7	108.236	H6	C1	H7	108.236

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B1B95/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	0.202
2	C	-1.446
3	C	2.132
4	H	-0.761
5	H	-0.042
6	H	-0.042
7	H	-0.042

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

<r²>	50.083
(<r²>)^1/2	7.077

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)