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	hartrees
Energy at 0K	-156.043088
Energy at 298.15K	-156.047431
Nuclear repulsion energy	100.236971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3022	2924	0.00
2	A₁'	2358	2282	0.00
3	A₁'	1420	1374	0.00
4	A₁'	724	700	0.00
5	A₁"	26	25	0.00
6	A₂"	3023	2924	67.64
7	A₂"	1416	1370	3.79
8	A₂"	1166	1129	0.05
9	E'	3074	2974	20.16
9	E'	3074	2974	20.17
10	E'	1481	1433	14.73
10	E'	1481	1433	14.73
11	E'	1067	1032	0.61
11	E'	1067	1032	0.61
12	E'	200	194	12.38
12	E'	200	194	12.38
13	E"	3075	2975	0.00
13	E"	3075	2975	0.00
14	E"	1481	1433	0.00
14	E"	1481	1433	0.00
15	E"	1049	1014	0.00
15	E"	1049	1014	0.00
16	E"	398	385	0.00
16	E"	398	385	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	2.057
C4	0.000	0.000	-2.057
H5	0.000	1.018	2.451
H6	-0.881	-0.509	2.451
H7	0.881	-0.509	2.451
H8	0.000	1.018	-2.451
H9	0.881	-0.509	-2.451
H10	-0.881	-0.509	-2.451

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2010	1.4565	2.6575	2.1123	2.1123	2.1123	3.2172	3.2172	3.2172
C2	1.2010		2.6575	1.4565	3.2172	3.2172	3.2172	2.1123	2.1123	2.1123
C3	1.4565	2.6575		4.1141	1.0915	1.0915	1.0915	4.6219	4.6219	4.6219
C4	2.6575	1.4565	4.1141		4.6219	4.6219	4.6219	1.0915	1.0915	1.0915
H5	2.1123	3.2172	1.0915	4.6219		1.7628	1.7628	4.9029	5.2102	5.2102
H6	2.1123	3.2172	1.0915	4.6219	1.7628		1.7628	5.2102	5.2102	4.9029
H7	2.1123	3.2172	1.0915	4.6219	1.7628	1.7628		5.2102	4.9029	5.2102
H8	3.2172	2.1123	4.6219	1.0915	4.9029	5.2102	5.2102		1.7628	1.7628
H9	3.2172	2.1123	4.6219	1.0915	5.2102	5.2102	4.9029	1.7628		1.7628
H10	3.2172	2.1123	4.6219	1.0915	5.2102	4.9029	5.2102	1.7628	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.183
C1	C3	H6	111.183	C1	C3	H7	111.183
C2	C1	C3	180.000	C2	C4	H8	111.183
C2	C4	H9	111.183	C2	C4	H10	111.183
H5	C3	H6	107.707	H5	C3	H7	107.707
H6	C3	H7	107.707	H8	C4	H9	107.707
H8	C4	H10	107.707	H9	C4	H10	107.707

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

using model chemistry: B3LYP/aug-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	0.163
2	C	0.163
3	C	-0.765
4	C	-0.765
5	H	0.201
6	H	0.201
7	H	0.201
8	H	0.201
9	H	0.201
10	H	0.201

<r²>	112.243
(<r²>)^1/2	10.594

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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