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	hartrees
Energy at 0K	-154.011319
Energy at 298.15K	-154.013530
HF Energy	-153.660289
Nuclear repulsion energy	88.061414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3353	37.19
2	A'	3270	3156	22.53
3	A'	3173	3063	13.17
4	A'	3150	3041	7.73
5	A'	2070	1998	1.65
6	A'	1625	1568	14.25
7	A'	1469	1418	1.66
8	A'	1337	1290	0.46
9	A'	1119	1080	7.04
10	A'	867	837	2.07
11	A'	669	646	62.61
12	A'	537	518	2.30
13	A'	207	200	2.89
14	A"	1003	968	46.14
15	A"	887	856	45.15
16	A"	694	670	1.90
17	A"	619	598	69.57
18	A"	294	284	8.49

Atom	x (Å)	y (Å)
C1	0.601	-0.569
C2	0.000	0.758
C3	-0.116	-1.739
C4	-0.481	1.910
H5	1.696	-0.611
H6	0.393	-2.706
H7	-1.210	-1.741
H8	-0.902	2.895

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4570	1.3725	2.7045	1.0962	2.1473	2.1567	3.7757
C2	1.4570		2.5002	1.2477	2.1799	3.4868	2.7766	2.3189
C3	1.3725	2.5002		3.6670	2.1352	1.0932	1.0933	4.6999
C4	2.7045	1.2477	3.6670		3.3305	4.6980	3.7227	1.0712
H5	1.0962	2.1799	2.1352	3.3305		2.4677	3.1180	4.3634
H6	2.1473	3.4868	1.0932	4.6980	2.4677		1.8710	5.7487
H7	2.1567	2.7766	1.0933	3.7227	3.1180	1.8710		4.6458
H8	3.7757	2.3189	4.6999	1.0712	4.3634	5.7487	4.6458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.307	C1	C3	H6	120.711
C1	C3	H7	121.605	C2	C1	C3	124.135
C2	C1	H5	116.536	C2	C4	H8	179.509
C3	C1	H5	119.328	H6	C3	H7	117.683

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)

using model chemistry: MP2/SDD

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	-0.141
2	C	0.111
3	C	-0.421
4	C	-0.368
5	H	0.192
6	H	0.186
7	H	0.193
8	H	0.248

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H3CCH (1-Buten-3-yne)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)