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	hartrees
Energy at 0K	-154.918940
Energy at 298.15K	-154.923544
Nuclear repulsion energy	100.338252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3191	2880	0.00
2	A₁'	2566	2316	0.00
3	A₁'	1551	1400	0.00
4	A₁'	758	684	0.00
5	A₁"	29	26	0.00
6	A₂"	3191	2880	68.23
7	A₂"	1546	1396	9.96
8	A₂"	1218	1099	4.98
9	E'	3259	2942	43.72
9	E'	3259	2942	43.72
10	E'	1610	1453	10.10
10	E'	1610	1453	10.10
11	E'	1161	1048	0.51
11	E'	1161	1048	0.51
12	E'	223	201	10.19
12	E'	223	201	10.19
13	E"	3260	2942	0.00
13	E"	3260	2942	0.00
14	E"	1610	1453	0.00
14	E"	1610	1453	0.00
15	E"	1150	1038	0.00
15	E"	1150	1038	0.00
16	E"	464	419	0.00
16	E"	464	419	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.594
C2	0.000	0.000	-0.594
C3	0.000	0.000	2.062
C4	0.000	0.000	-2.062
H5	0.000	1.014	2.447
H6	-0.878	-0.507	2.447
H7	0.878	-0.507	2.447
H8	0.000	1.014	-2.447
H9	0.878	-0.507	-2.447
H10	-0.878	-0.507	-2.447

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1880	1.4684	2.6564	2.1120	2.1120	2.1120	3.2052	3.2052	3.2052
C2	1.1880		2.6564	1.4684	3.2052	3.2052	3.2052	2.1120	2.1120	2.1120
C3	1.4684	2.6564		4.1247	1.0846	1.0846	1.0846	4.6216	4.6216	4.6216
C4	2.6564	1.4684	4.1247		4.6216	4.6216	4.6216	1.0846	1.0846	1.0846
H5	2.1120	3.2052	1.0846	4.6216		1.7567	1.7567	4.8931	5.1989	5.1989
H6	2.1120	3.2052	1.0846	4.6216	1.7567		1.7567	5.1989	5.1989	4.8931
H7	2.1120	3.2052	1.0846	4.6216	1.7567	1.7567		5.1989	4.8931	5.1989
H8	3.2052	2.1120	4.6216	1.0846	4.8931	5.1989	5.1989		1.7567	1.7567
H9	3.2052	2.1120	4.6216	1.0846	5.1989	5.1989	4.8931	1.7567		1.7567
H10	3.2052	2.1120	4.6216	1.0846	5.1989	4.8931	5.1989	1.7567	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.746
C1	C3	H6	110.746	C1	C3	H7	110.746
C2	C1	C3	180.000	C2	C4	H8	110.746
C2	C4	H9	110.746	C2	C4	H10	110.746
H5	C3	H6	108.167	H5	C3	H7	108.167
H6	C3	H7	108.167	H8	C4	H9	108.167
H8	C4	H10	108.167	H9	C4	H10	108.167

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

using model chemistry: HF/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	CHELPG
1	C	-0.103	-0.177
2	C	-0.103	-0.177
3	C	-0.338	0.134
4	C	-0.338	0.134
5	H	0.147	0.015
6	H	0.147	0.014
7	H	0.147	0.014
8	H	0.147	0.015
9	H	0.147	0.014
10	H	0.147	0.014

<r²>	111.962
(<r²>)^1/2	10.581

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

using model chemistry: HF/6-31G**

States and conformations

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