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	hartrees
Energy at 0K	-155.928224
Energy at 298.15K
HF Energy	-155.928224
Nuclear repulsion energy	99.841886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2968	2925	0.00
2	A₁'	2308	2274	0.00
3	A₁'	1392	1372	0.00
4	A₁'	713	703	0.00
5	A₁"	18i	18i	0.00
6	A₂"	2968	2925	85.52
7	A₂"	1388	1368	4.08
8	A₂"	1153	1136	0.07
9	E'	3026	2982	31.11
9	E'	3026	2982	31.13
10	E'	1454	1433	13.10
10	E'	1454	1433	13.10
11	E'	1045	1029	1.68
11	E'	1045	1029	1.69
12	E'	193	190	13.54
12	E'	193	190	13.53
13	E"	3026	2983	0.00
13	E"	3026	2983	0.00
14	E"	1453	1432	0.00
14	E"	1453	1432	0.00
15	E"	1017	1003	0.00
15	E"	1017	1003	0.00
16	E"	357	352	0.00
16	E"	357	352	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.605
C2	0.000	0.000	-0.605
C3	0.000	0.000	2.063
C4	0.000	0.000	-2.063
H5	0.000	1.023	2.461
H6	-0.886	-0.512	2.461
H7	0.886	-0.512	2.461
H8	0.000	1.023	-2.461
H9	0.886	-0.512	-2.461
H10	-0.886	-0.512	-2.461

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2109	1.4574	2.6683	2.1186	2.1186	2.1186	3.2323	3.2323	3.2323
C2	1.2109		2.6683	1.4574	3.2323	3.2323	3.2323	2.1186	2.1186	2.1186
C3	1.4574	2.6683		4.1257	1.0977	1.0977	1.0977	4.6377	4.6377	4.6377
C4	2.6683	1.4574	4.1257		4.6377	4.6377	4.6377	1.0977	1.0977	1.0977
H5	2.1186	3.2323	1.0977	4.6377		1.7720	1.7720	4.9213	5.2306	5.2306
H6	2.1186	3.2323	1.0977	4.6377	1.7720		1.7720	5.2306	5.2306	4.9213
H7	2.1186	3.2323	1.0977	4.6377	1.7720	1.7720		5.2306	4.9213	5.2306
H8	3.2323	2.1186	4.6377	1.0977	4.9213	5.2306	5.2306		1.7720	1.7720
H9	3.2323	2.1186	4.6377	1.0977	5.2306	5.2306	4.9213	1.7720		1.7720
H10	3.2323	2.1186	4.6377	1.0977	5.2306	4.9213	5.2306	1.7720	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.247
C1	C3	H6	111.247	C1	C3	H7	111.247
C2	C1	C3	180.000	C2	C4	H8	111.247
C2	C4	H9	111.247	C2	C4	H10	111.247
H5	C3	H6	107.639	H5	C3	H7	107.639
H6	C3	H7	107.639	H8	C4	H9	107.639
H8	C4	H10	107.639	H9	C4	H10	107.639

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

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	0.109
2	C	0.109
3	C	-0.524
4	C	-0.524
5	H	0.138
6	H	0.138
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.138

<r²>	112.771
(<r²>)^1/2	10.619

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

using model chemistry: B97D3/TZVP

States and conformations

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