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	hartrees
Energy at 0K	-155.931357
Energy at 298.15K
HF Energy	-155.931357
Nuclear repulsion energy	99.916345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2966	2924	0.00
2	A₁'	2305	2272	0.00
3	A₁'	1388	1368	0.00
4	A₁'	714	704	0.00
5	A₁"	22i	21i	0.00
6	A₂"	2966	2925	85.42
7	A₂"	1384	1365	5.57
8	A₂"	1154	1138	0.20
9	E'	3022	2980	30.81
9	E'	3022	2980	30.82
10	E'	1450	1430	11.99
10	E'	1450	1430	11.99
11	E'	1043	1028	1.38
11	E'	1043	1028	1.37
12	E'	193	191	11.37
12	E'	193	190	11.37
13	E"	3023	2981	0.00
13	E"	3023	2981	0.00
14	E"	1450	1430	0.00
14	E"	1450	1430	0.00
15	E"	1018	1004	0.00
15	E"	1018	1004	0.00
16	E"	362	357	0.00
16	E"	362	357	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.605
C2	0.000	0.000	-0.605
C3	0.000	0.000	2.062
C4	0.000	0.000	-2.062
H5	0.000	1.022	2.459
H6	-0.885	-0.511	2.459
H7	0.885	-0.511	2.459
H8	0.000	1.022	-2.459
H9	0.885	-0.511	-2.459
H10	-0.885	-0.511	-2.459

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2095	1.4568	2.6663	2.1173	2.1173	2.1173	3.2298	3.2298	3.2298
C2	1.2095		2.6663	1.4568	3.2298	3.2298	3.2298	2.1173	2.1173	2.1173
C3	1.4568	2.6663		4.1231	1.0966	1.0966	1.0966	4.6347	4.6347	4.6347
C4	2.6663	1.4568	4.1231		4.6347	4.6347	4.6347	1.0966	1.0966	1.0966
H5	2.1173	3.2298	1.0966	4.6347		1.7702	1.7702	4.9181	5.2270	5.2270
H6	2.1173	3.2298	1.0966	4.6347	1.7702		1.7702	5.2270	5.2270	4.9181
H7	2.1173	3.2298	1.0966	4.6347	1.7702	1.7702		5.2270	4.9181	5.2270
H8	3.2298	2.1173	4.6347	1.0966	4.9181	5.2270	5.2270		1.7702	1.7702
H9	3.2298	2.1173	4.6347	1.0966	5.2270	5.2270	4.9181	1.7702		1.7702
H10	3.2298	2.1173	4.6347	1.0966	5.2270	4.9181	5.2270	1.7702	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.956
C1	C3	H6	110.956	C1	C3	H7	110.956
C2	C1	C3	180.000	C2	C4	H8	110.956
C2	C4	H9	110.956	C2	C4	H10	110.956
H5	C3	H6	107.947	H5	C3	H7	107.947
H6	C3	H7	107.947	H8	C4	H9	107.947
H8	C4	H10	107.947	H9	C4	H10	107.947

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

using model chemistry: B97D3/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	-0.021
2	C	-0.021
3	C	-0.281
4	C	-0.281
5	H	0.100
6	H	0.100
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100

<r²>	112.616
(<r²>)^1/2	10.612

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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