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	hartrees
Energy at 0K	-155.040401
Energy at 298.15K	-155.045507
Nuclear repulsion energy	99.051687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2957	2938	0.00
2	A₁'	2308	2293	0.00
3	A₁'	1437	1427	0.00
4	A₁'	688	684	0.00
5	A₂"	2957	2938	60.07
6	A₂"	1430	1421	2.19
7	A₂"	1112	1105	1.57
8	E'	3004	2985	32.41
8	E'	3004	2985	32.42
9	E'	1517	1507	12.77
9	E'	1517	1507	12.76
10	E'	1083	1076	8.63
10	E'	1083	1076	8.62
11	E'	193	192	10.90
11	E'	193	192	10.89
12	E"	3005	2985	0.00
12	E"	3005	2985	0.00
13	E"	1517	1507	0.00
13	E"	1517	1507	0.00
14	E"	1057	1050	0.00
14	E"	1057	1050	0.00
15	E"	361	359	0.00
15	E"	361	359	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
C3	0.000	0.000	2.081
C4	0.000	0.000	-2.081
H5	0.000	1.031	2.479
H6	-0.893	-0.515	2.479
H7	0.893	-0.515	2.479
H8	0.000	1.031	-2.479
H9	0.893	-0.515	-2.479
H10	-0.893	-0.515	-2.479

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2177	1.4725	2.6902	2.1352	2.1352	2.1352	3.2550	3.2550	3.2550
C2	1.2177		2.6902	1.4725	3.2550	3.2550	3.2550	2.1352	2.1352	2.1352
C3	1.4725	2.6902		4.1627	1.1049	1.1049	1.1049	4.6751	4.6751	4.6751
C4	2.6902	1.4725	4.1627		4.6751	4.6751	4.6751	1.1049	1.1049	1.1049
H5	2.1352	3.2550	1.1049	4.6751		1.7857	1.7857	4.9573	5.2691	5.2691
H6	2.1352	3.2550	1.1049	4.6751	1.7857		1.7857	5.2691	5.2691	4.9573
H7	2.1352	3.2550	1.1049	4.6751	1.7857	1.7857		5.2691	4.9573	5.2691
H8	3.2550	2.1352	4.6751	1.1049	4.9573	5.2691	5.2691		1.7857	1.7857
H9	3.2550	2.1352	4.6751	1.1049	5.2691	5.2691	4.9573	1.7857		1.7857
H10	3.2550	2.1352	4.6751	1.1049	5.2691	4.9573	5.2691	1.7857	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.074
C1	C3	H6	111.074	C1	C3	H7	111.074
C2	C1	C3	180.000	C2	C4	H8	111.074
C2	C4	H9	111.074	C2	C4	H10	111.074
H5	C3	H6	107.822	H5	C3	H7	107.822
H6	C3	H7	107.822	H8	C4	H9	107.822
H8	C4	H10	107.822	H9	C4	H10	107.822

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

using model chemistry: BLYP/3-21G*

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	0.001
2	C	0.001
3	C	-0.634
4	C	-0.634
5	H	0.211
6	H	0.211
7	H	0.211
8	H	0.211
9	H	0.211
10	H	0.211

<r²>	114.195
(<r²>)^1/2	10.686

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

using model chemistry: BLYP/3-21G*

States and conformations

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