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	hartrees
Energy at 0K	-155.931630
Energy at 298.15K	-155.935946
Nuclear repulsion energy	100.145033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3034	2917	0.00
2	A₁'	2384	2292	0.00
3	A₁'	1407	1353	0.00
4	A₁'	735	707	0.00
5	A₁"	27	26	0.00
6	A₂"	3034	2917	62.94
7	A₂"	1404	1350	5.73
8	A₂"	1187	1141	0.18
9	E'	3104	2985	20.75
9	E'	3104	2985	20.74
10	E'	1472	1416	11.66
10	E'	1472	1416	11.66
11	E'	1057	1016	2.58
11	E'	1057	1016	2.58
12	E'	206	198	9.82
12	E'	206	198	9.82
13	E"	3105	2985	0.00
13	E"	3105	2985	0.00
14	E"	1472	1415	0.00
14	E"	1472	1415	0.00
15	E"	1032	992	0.00
15	E"	1032	992	0.00
16	E"	384	369	0.00
16	E"	384	369	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.602
C2	0.000	0.000	-0.602
C3	0.000	0.000	2.056
C4	0.000	0.000	-2.056
H5	0.000	1.021	2.454
H6	-0.884	-0.510	2.454
H7	0.884	-0.510	2.454
H8	0.000	1.021	-2.454
H9	0.884	-0.510	-2.454
H10	-0.884	-0.510	-2.454

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2050	1.4534	2.6584	2.1145	2.1145	2.1145	3.2227	3.2227	3.2227
C2	1.2050		2.6584	1.4534	3.2227	3.2227	3.2227	2.1145	2.1145	2.1145
C3	1.4534	2.6584		4.1118	1.0957	1.0957	1.0957	4.6242	4.6242	4.6242
C4	2.6584	1.4534	4.1118		4.6242	4.6242	4.6242	1.0957	1.0957	1.0957
H5	2.1145	3.2227	1.0957	4.6242		1.7679	1.7679	4.9086	5.2173	5.2173
H6	2.1145	3.2227	1.0957	4.6242	1.7679		1.7679	5.2173	5.2173	4.9086
H7	2.1145	3.2227	1.0957	4.6242	1.7679	1.7679		5.2173	4.9086	5.2173
H8	3.2227	2.1145	4.6242	1.0957	4.9086	5.2173	5.2173		1.7679	1.7679
H9	3.2227	2.1145	4.6242	1.0957	5.2173	5.2173	4.9086	1.7679		1.7679
H10	3.2227	2.1145	4.6242	1.0957	5.2173	4.9086	5.2173	1.7679	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.322
C1	C3	H6	111.322	C1	C3	H7	111.322
C2	C1	C3	180.000	C2	C4	H8	111.322
C2	C4	H9	111.322	C2	C4	H10	111.322
H5	C3	H6	107.559	H5	C3	H7	107.559
H6	C3	H7	107.559	H8	C4	H9	107.559
H8	C4	H10	107.559	H9	C4	H10	107.559

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.050
2	C	0.050
3	C	-0.556
4	C	-0.556
5	H	0.169
6	H	0.169
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.169

<r²>	111.724
(<r²>)^1/2	10.570

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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