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	hartrees
Energy at 0K	-26.093606
Energy at 298.15K	-26.097778
Nuclear repulsion energy	52.814341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3034	2938	0.00
2	A₁'	2336	2262	0.00
3	A₁'	1441	1395	0.00
4	A₁'	713	691	0.00
5	A₁"	21	21	0.00
6	A₂"	3033	2938	102.48
7	A₂"	1436	1391	0.35
8	A₂"	1163	1127	3.52
9	E'	3112	3014	69.16
9	E'	3112	3014	69.18
10	E'	1494	1447	23.04
10	E'	1494	1447	23.04
11	E'	1078	1044	6.40
11	E'	1078	1044	6.40
12	E'	199	192	16.09
12	E'	199	192	16.09
13	E"	3113	3014	0.00
13	E"	3113	3014	0.00
14	E"	1494	1447	0.00
14	E"	1494	1447	0.00
15	E"	1040	1007	0.00
15	E"	1040	1007	0.00
16	E"	336	325	0.00
16	E"	336	325	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.627
C2	0.000	0.000	-0.627
C3	0.000	0.000	2.123
C4	0.000	0.000	-2.123
H5	0.000	1.031	2.518
H6	-0.893	-0.516	2.518
H7	0.893	-0.516	2.518
H8	0.000	1.031	-2.518
H9	0.893	-0.516	-2.518
H10	-0.893	-0.516	-2.518

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2545	1.4960	2.7506	2.1533	2.1533	2.1533	3.3096	3.3096	3.3096
C2	1.2545		2.7506	1.4960	3.3096	3.3096	3.3096	2.1533	2.1533	2.1533
C3	1.4960	2.7506		4.2466	1.1042	1.1042	1.1042	4.7540	4.7540	4.7540
C4	2.7506	1.4960	4.2466		4.7540	4.7540	4.7540	1.1042	1.1042	1.1042
H5	2.1533	3.3096	1.1042	4.7540		1.7864	1.7864	5.0350	5.3426	5.3426
H6	2.1533	3.3096	1.1042	4.7540	1.7864		1.7864	5.3426	5.3426	5.0350
H7	2.1533	3.3096	1.1042	4.7540	1.7864	1.7864		5.3426	5.0350	5.3426
H8	3.3096	2.1533	4.7540	1.1042	5.0350	5.3426	5.3426		1.7864	1.7864
H9	3.3096	2.1533	4.7540	1.1042	5.3426	5.3426	5.0350	1.7864		1.7864
H10	3.3096	2.1533	4.7540	1.1042	5.3426	5.0350	5.3426	1.7864	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.919
C1	C3	H6	110.919	C1	C3	H7	110.919
C2	C1	C3	180.000	C2	C4	H8	110.919
C2	C4	H9	110.919	C2	C4	H10	110.919
H5	C3	H6	107.986	H5	C3	H7	107.986
H6	C3	H7	107.986	H8	C4	H9	107.986
H8	C4	H10	107.986	H9	C4	H10	107.986

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

using model chemistry: B3LYP/CEP-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	-0.703
2	C	-0.703
3	C	0.265
4	C	0.265
5	H	0.146
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.146

<r²>	97.993
(<r²>)^1/2	9.899

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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