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	hartrees
Energy at 0K	-155.941657
Energy at 298.15K	-155.945975
Nuclear repulsion energy	100.061634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3062	2914	0.00
2	A₁'	2403	2286	0.00
3	A₁'	1428	1359	0.00
4	A₁'	743	707	0.00
5	A₁"	25	24	0.00
6	A₂"	3062	2914	61.19
7	A₂"	1427	1357	4.30
8	A₂"	1198	1140	0.01
9	E'	3138	2985	22.40
9	E'	3138	2985	22.40
10	E'	1494	1421	13.00
10	E'	1494	1421	13.00
11	E'	1069	1017	4.29
11	E'	1069	1017	4.29
12	E'	209	199	10.08
12	E'	209	199	10.07
13	E"	3138	2986	0.00
13	E"	3138	2986	0.00
14	E"	1494	1421	0.00
14	E"	1494	1421	0.00
15	E"	1044	993	0.00
15	E"	1044	993	0.00
16	E"	379	361	0.00
16	E"	379	361	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.604
C2	0.000	0.000	-0.604
C3	0.000	0.000	2.059
C4	0.000	0.000	-2.059
H5	0.000	1.020	2.456
H6	-0.883	-0.510	2.456
H7	0.883	-0.510	2.456
H8	0.000	1.020	-2.456
H9	0.883	-0.510	-2.456
H10	-0.883	-0.510	-2.456

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2079	1.4554	2.6633	2.1138	2.1138	2.1138	3.2250	3.2250	3.2250
C2	1.2079		2.6633	1.4554	3.2250	3.2250	3.2250	2.1138	2.1138	2.1138
C3	1.4554	2.6633		4.1187	1.0939	1.0939	1.0939	4.6286	4.6286	4.6286
C4	2.6633	1.4554	4.1187		4.6286	4.6286	4.6286	1.0939	1.0939	1.0939
H5	2.1138	3.2250	1.0939	4.6286		1.7660	1.7660	4.9112	5.2191	5.2191
H6	2.1138	3.2250	1.0939	4.6286	1.7660		1.7660	5.2191	5.2191	4.9112
H7	2.1138	3.2250	1.0939	4.6286	1.7660	1.7660		5.2191	4.9112	5.2191
H8	3.2250	2.1138	4.6286	1.0939	4.9112	5.2191	5.2191		1.7660	1.7660
H9	3.2250	2.1138	4.6286	1.0939	5.2191	5.2191	4.9112	1.7660		1.7660
H10	3.2250	2.1138	4.6286	1.0939	5.2191	4.9112	5.2191	1.7660	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.238
C1	C3	H6	111.238	C1	C3	H7	111.238
C2	C1	C3	180.000	C2	C4	H8	111.238
C2	C4	H9	111.238	C2	C4	H10	111.238
H5	C3	H6	107.649	H5	C3	H7	107.649
H6	C3	H7	107.649	H8	C4	H9	107.649
H8	C4	H10	107.649	H9	C4	H10	107.649

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

using model chemistry: mPW1PW91/6-31G**

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
1	C	-0.005
2	C	-0.005
3	C	-0.486
4	C	-0.486
5	H	0.164
6	H	0.164
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164

<r²>	111.947
(<r²>)^1/2	10.580

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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