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	hartrees
Energy at 0K	-154.410831
Energy at 298.15K	-154.413175
HF Energy	-153.764073
Nuclear repulsion energy	90.097614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3283	59.92
2	A'	3274	3081	5.50
3	A'	3200	3012	4.74
4	A'	3179	2992	2.01
5	A'	2212	2082	0.04
6	A'	1695	1595	7.77
7	A'	1463	1377	2.83
8	A'	1335	1256	1.14
9	A'	1119	1053	3.31
10	A'	891	839	2.47
11	A'	669	629	42.27
12	A'	548	516	3.83
13	A'	221	208	2.50
14	A"	1018	958	19.92
15	A"	971	914	36.64
16	A"	702	660	0.20
17	A"	644	606	46.15
18	A"	315	297	8.08

Atom	x (Å)	y (Å)
C1	0.590	-0.563
C2	0.000	0.747
C3	-0.119	-1.695
C4	-0.465	1.861
H5	1.672	-0.596
H6	0.373	-2.656
H7	-1.200	-1.686
H8	-0.883	2.836

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4364	1.3359	2.6428	1.0826	2.1048	2.1140	3.7043
C2	1.4364		2.4444	1.2066	2.1447	3.4237	2.7134	2.2681
C3	1.3359	2.4444		3.5718	2.1016	1.0807	1.0811	4.5946
C4	2.6428	1.2066	3.5718		3.2559	4.5940	3.6225	1.0615
H5	1.0826	2.1447	2.1016	3.2559		2.4355	3.0727	4.2788
H6	2.1048	3.4237	1.0807	4.5940	2.4355		1.8487	5.6343
H7	2.1140	2.7134	1.0811	3.6225	3.0727	1.8487		4.5337
H8	3.7043	2.2681	4.5946	1.0615	4.2788	5.6343	4.5337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.385	C1	C3	H6	120.787
C1	C3	H7	121.651	C2	C1	C3	123.659
C2	C1	H5	116.023	C2	C4	H8	179.439
C3	C1	H5	120.317	H6	C3	H7	117.561

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

using model chemistry: CCSD/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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All results from a given calculation for C2H3CCH (1-Buten-3-yne)

using model chemistry: CCSD/cc-pVTZ

States and conformations

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