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	hartrees
Energy at 0K	-155.034521
Energy at 298.15K	-155.038835
Nuclear repulsion energy	99.842826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2968	2908	0.00
2	A₁'	2360	2312	0.00
3	A₁'	1408	1379	0.00
4	A₁'	752	736	0.00
5	A₁"	34	33	0.00
6	A₂"	2969	2909	62.20
7	A₂"	1407	1379	0.81
8	A₂"	1226	1201	0.06
9	E'	3045	2984	18.93
9	E'	3045	2984	18.93
10	E'	1462	1432	23.57
10	E'	1462	1432	23.57
11	E'	1058	1037	14.86
11	E'	1058	1037	14.86
12	E'	206	201	12.06
12	E'	206	201	12.06
13	E"	3046	2984	0.00
13	E"	3046	2984	0.00
14	E"	1461	1432	0.00
14	E"	1461	1432	0.00
15	E"	1031	1010	0.00
15	E"	1031	1010	0.00
16	E"	377	369	0.00
16	E"	377	369	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.610
C2	0.000	0.000	-0.610
C3	0.000	0.000	2.054
C4	0.000	0.000	-2.054
H5	0.000	1.026	2.467
H6	-0.889	-0.513	2.467
H7	0.889	-0.513	2.467
H8	0.000	1.026	-2.467
H9	0.889	-0.513	-2.467
H10	-0.889	-0.513	-2.467

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2200	1.4440	2.6640	2.1213	2.1213	2.1213	3.2432	3.2432	3.2432
C2	1.2200		2.6640	1.4440	3.2432	3.2432	3.2432	2.1213	2.1213	2.1213
C3	1.4440	2.6640		4.1080	1.1060	1.1060	1.1060	4.6356	4.6356	4.6356
C4	2.6640	1.4440	4.1080		4.6356	4.6356	4.6356	1.1060	1.1060	1.1060
H5	2.1213	3.2432	1.1060	4.6356		1.7773	1.7773	4.9332	5.2436	5.2436
H6	2.1213	3.2432	1.1060	4.6356	1.7773		1.7773	5.2436	5.2436	4.9332
H7	2.1213	3.2432	1.1060	4.6356	1.7773	1.7773		5.2436	4.9332	5.2436
H8	3.2432	2.1213	4.6356	1.1060	4.9332	5.2436	5.2436		1.7773	1.7773
H9	3.2432	2.1213	4.6356	1.1060	5.2436	5.2436	4.9332	1.7773		1.7773
H10	3.2432	2.1213	4.6356	1.1060	5.2436	4.9332	5.2436	1.7773	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.906
C1	C3	H6	111.906	C1	C3	H7	111.906
C2	C1	C3	180.000	C2	C4	H8	111.906
C2	C4	H9	111.906	C2	C4	H10	111.906
H5	C3	H6	106.931	H5	C3	H7	106.931
H6	C3	H7	106.931	H8	C4	H9	106.931
H8	C4	H10	106.931	H9	C4	H10	106.931

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

using model chemistry: LSDA/6-31G

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	-0.011
2	C	-0.011
3	C	-0.587
4	C	-0.587
5	H	0.199
6	H	0.199
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.199

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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