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	hartrees
Energy at 0K	-156.041703
Energy at 298.15K	-156.046055
Nuclear repulsion energy	100.230440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3022	2921	0.00
2	A₁'	2364	2285	0.00
3	A₁'	1421	1374	0.00
4	A₁'	724	700	0.00
5	A₁"	29	28	0.00
6	A₂"	3022	2922	64.96
7	A₂"	1418	1370	3.74
8	A₂"	1167	1128	0.02
9	E'	3075	2972	24.12
9	E'	3075	2972	24.11
10	E'	1481	1432	13.45
10	E'	1481	1432	13.45
11	E'	1067	1031	1.24
11	E'	1067	1031	1.24
12	E'	202	195	11.47
12	E'	202	195	11.47
13	E"	3076	2973	0.00
13	E"	3076	2973	0.00
14	E"	1482	1432	0.00
14	E"	1482	1432	0.00
15	E"	1048	1013	0.00
15	E"	1048	1013	0.00
16	E"	396	383	0.00
16	E"	396	383	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.600
C2	0.000	0.000	-0.600
C3	0.000	0.000	2.057
C4	0.000	0.000	-2.057
H5	0.000	1.018	2.452
H6	-0.882	-0.509	2.452
H7	0.882	-0.509	2.452
H8	0.000	1.018	-2.452
H9	0.882	-0.509	-2.452
H10	-0.882	-0.509	-2.452

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2010	1.4566	2.6576	2.1126	2.1126	2.1126	3.2175	3.2175	3.2175
C2	1.2010		2.6576	1.4566	3.2175	3.2175	3.2175	2.1126	2.1126	2.1126
C3	1.4566	2.6576		4.1142	1.0917	1.0917	1.0917	4.6223	4.6223	4.6223
C4	2.6576	1.4566	4.1142		4.6223	4.6223	4.6223	1.0917	1.0917	1.0917
H5	2.1126	3.2175	1.0917	4.6223		1.7630	1.7630	4.9035	5.2108	5.2108
H6	2.1126	3.2175	1.0917	4.6223	1.7630		1.7630	5.2108	5.2108	4.9035
H7	2.1126	3.2175	1.0917	4.6223	1.7630	1.7630		5.2108	4.9035	5.2108
H8	3.2175	2.1126	4.6223	1.0917	4.9035	5.2108	5.2108		1.7630	1.7630
H9	3.2175	2.1126	4.6223	1.0917	5.2108	5.2108	4.9035	1.7630		1.7630
H10	3.2175	2.1126	4.6223	1.0917	5.2108	4.9035	5.2108	1.7630	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.193
C1	C3	H6	111.193	C1	C3	H7	111.193
C2	C1	C3	180.000	C2	C4	H8	111.193
C2	C4	H9	111.193	C2	C4	H10	111.193
H5	C3	H6	107.696	H5	C3	H7	107.696
H6	C3	H7	107.696	H8	C4	H9	107.696
H8	C4	H10	107.696	H9	C4	H10	107.696

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

using model chemistry: B3LYP/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	ESP
1	C	-0.007	-0.081
2	C	-0.007	-0.081
3	C	-0.331	-0.279
4	C	-0.331	-0.279
5	H	0.113	0.119
6	H	0.113	0.120
7	H	0.113	0.120
8	H	0.113	0.119
9	H	0.113	0.120
10	H	0.113	0.120

<r²>	112.162
(<r²>)^1/2	10.591

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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