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	hartrees
Energy at 0K	-154.971150
Energy at 298.15K	-154.975756
HF Energy	-154.971150
Nuclear repulsion energy	100.597283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3175	2878	0.00
2	A₁'	2538	2300	0.00
3	A₁'	1540	1396	0.00
4	A₁'	749	679	0.00
5	A₁"	19	17	0.00
6	A₂"	3175	2878	66.26
7	A₂"	1536	1392	7.58
8	A₂"	1205	1092	2.25
9	E'	3234	2932	34.24
9	E'	3234	2932	34.24
10	E'	1600	1450	13.92
10	E'	1600	1450	13.92
11	E'	1157	1049	0.01
11	E'	1157	1049	0.01
12	E'	222	201	13.12
12	E'	222	201	13.12
13	E"	3235	2932	0.00
13	E"	3235	2932	0.00
14	E"	1600	1450	0.00
14	E"	1600	1450	0.00
15	E"	1150	1042	0.00
15	E"	1150	1042	0.00
16	E"	477	432	0.00
16	E"	477	432	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.591
C2	0.000	0.000	-0.591
C3	0.000	0.000	2.056
C4	0.000	0.000	-2.056
H5	0.000	1.013	2.438
H6	-0.877	-0.506	2.438
H7	0.877	-0.506	2.438
H8	0.000	1.013	-2.438
H9	0.877	-0.506	-2.438
H10	-0.877	-0.506	-2.438

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1821	1.4652	2.6473	2.1060	2.1060	2.1060	3.1935	3.1935	3.1935
C2	1.1821		2.6473	1.4652	3.1935	3.1935	3.1935	2.1060	2.1060	2.1060
C3	1.4652	2.6473		4.1125	1.0822	1.0822	1.0822	4.6065	4.6065	4.6065
C4	2.6473	1.4652	4.1125		4.6065	4.6065	4.6065	1.0822	1.0822	1.0822
H5	2.1060	3.1935	1.0822	4.6065		1.7543	1.7543	4.8751	5.1811	5.1811
H6	2.1060	3.1935	1.0822	4.6065	1.7543		1.7543	5.1811	5.1811	4.8751
H7	2.1060	3.1935	1.0822	4.6065	1.7543	1.7543		5.1811	4.8751	5.1811
H8	3.1935	2.1060	4.6065	1.0822	4.8751	5.1811	5.1811		1.7543	1.7543
H9	3.1935	2.1060	4.6065	1.0822	5.1811	5.1811	4.8751	1.7543		1.7543
H10	3.1935	2.1060	4.6065	1.0822	5.1811	4.8751	5.1811	1.7543	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.628
C1	C3	H6	110.628	C1	C3	H7	110.628
C2	C1	C3	180.000	C2	C4	H8	110.628
C2	C4	H9	110.628	C2	C4	H10	110.628
H5	C3	H6	108.291	H5	C3	H7	108.291
H6	C3	H7	108.291	H8	C4	H9	108.291
H8	C4	H10	108.291	H9	C4	H10	108.291

All results from a given calculation for CH₃CCCH₃ (2-Butyne)

using model chemistry: HF/Def2TZVPP

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	-0.007
2	C	-0.007
3	C	-0.265
4	C	-0.265
5	H	0.091
6	H	0.091
7	H	0.091
8	H	0.091
9	H	0.091
10	H	0.091

<r²>	111.629
(<r²>)^1/2	10.565

All results from a given calculation for CH3CCCH3 (2-Butyne)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCCH₃ (2-Butyne)