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	hartrees
Energy at 0K	-155.847253
Energy at 298.15K	-155.851640
HF Energy	-155.847253
Nuclear repulsion energy	100.403717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3042	2924	0.00
2	A₁'	2384	2291	0.00
3	A₁'	1409	1354	0.00
4	A₁'	738	709	0.00
5	A₁"	35	34	0.00
6	A₂"	3043	2925	56.75
7	A₂"	1409	1354	1.47
8	A₂"	1190	1144	0.31
9	E'	3108	2987	17.69
9	E'	3108	2987	17.69
10	E'	1473	1415	15.58
10	E'	1473	1415	15.57
11	E'	1058	1016	1.79
11	E'	1058	1016	1.79
12	E'	205	197	12.13
12	E'	205	197	12.13
13	E"	3109	2988	0.00
13	E"	3109	2988	0.00
14	E"	1473	1415	0.00
14	E"	1473	1415	0.00
15	E"	1039	999	0.00
15	E"	1039	999	0.00
16	E"	404	388	0.00
16	E"	404	388	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.601
C2	0.000	0.000	-0.601
C3	0.000	0.000	2.052
C4	0.000	0.000	-2.052
H5	0.000	1.019	2.446
H6	-0.882	-0.509	2.446
H7	0.882	-0.509	2.446
H8	0.000	1.019	-2.446
H9	0.882	-0.509	-2.446
H10	-0.882	-0.509	-2.446

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2012	1.4511	2.6522	2.1076	2.1076	2.1076	3.2120	3.2120	3.2120
C2	1.2012		2.6522	1.4511	3.2120	3.2120	3.2120	2.1076	2.1076	2.1076
C3	1.4511	2.6522		4.1033	1.0922	1.0922	1.0922	4.6112	4.6112	4.6112
C4	2.6522	1.4511	4.1033		4.6112	4.6112	4.6112	1.0922	1.0922	1.0922
H5	2.1076	3.2120	1.0922	4.6112		1.7643	1.7643	4.8912	5.1997	5.1997
H6	2.1076	3.2120	1.0922	4.6112	1.7643		1.7643	5.1997	5.1997	4.8912
H7	2.1076	3.2120	1.0922	4.6112	1.7643	1.7643		5.1997	4.8912	5.1997
H8	3.2120	2.1076	4.6112	1.0922	4.8912	5.1997	5.1997		1.7643	1.7643
H9	3.2120	2.1076	4.6112	1.0922	5.1997	5.1997	4.8912	1.7643		1.7643
H10	3.2120	2.1076	4.6112	1.0922	5.1997	4.8912	5.1997	1.7643	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.143
C1	C3	H6	111.143	C1	C3	H7	111.143
C2	C1	C3	180.000	C2	C4	H8	111.143
C2	C4	H9	111.143	C2	C4	H10	111.143
H5	C3	H6	107.748	H5	C3	H7	107.748
H6	C3	H7	107.748	H8	C4	H9	107.748
H8	C4	H10	107.748	H9	C4	H10	107.748

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.026
2	C	-0.026
3	C	-0.318
4	C	-0.318
5	H	0.115
6	H	0.115
7	H	0.115
8	H	0.115
9	H	0.115
10	H	0.115

<r²>	111.547
(<r²>)^1/2	10.562

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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