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	hartrees
Energy at 0K	-154.230818
Energy at 298.15K	-154.233003
HF Energy	-153.705726
Nuclear repulsion energy	89.725557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3315	47.02
2	A'	3287	3112	9.79
3	A'	3206	3035	6.46
4	A'	3195	3024	4.05
5	A'	2242	2122	1.50
6	A'	1721	1629	6.80
7	A'	1480	1401	1.67
8	A'	1355	1282	1.07
9	A'	1139	1078	4.45
10	A'	902	854	2.09
11	A'	611	578	49.37
12	A'	552	522	0.38
13	A'	225	213	1.49
14	A"	1010	956	22.69
15	A"	943	892	37.78
16	A"	696	659	0.00
17	A"	532	503	55.06
18	A"	293	277	0.85

Atom	x (Å)	y (Å)
C1	0.594	-0.564
C2	0.000	0.749
C3	-0.119	-1.701
C4	-0.464	1.870
H5	1.684	-0.598
H6	0.374	-2.670
H7	-1.207	-1.698
H8	-0.914	2.840

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4406	1.3420	2.6538	1.0905	2.1179	2.1280	3.7229
C2	1.4406		2.4528	1.2135	2.1559	3.4396	2.7287	2.2823
C3	1.3420	2.4528		3.5878	2.1133	1.0874	1.0878	4.6102
C4	2.6538	1.2135	3.5878		3.2715	4.6172	3.6452	1.0693
H5	1.0905	2.1559	2.1133	3.2715		2.4517	3.0928	4.3091
H6	2.1179	3.4396	1.0874	4.6172	2.4517		1.8554	5.6589
H7	2.1280	2.7287	1.0878	3.6452	3.0928	1.8554		4.5480
H8	3.7229	2.2823	4.6102	1.0693	4.3091	5.6589	4.5480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.144	C1	C3	H6	120.985
C1	C3	H7	121.937	C2	C1	C3	123.602
C2	C1	H5	116.117	C2	C4	H8	177.560
C3	C1	H5	120.281	H6	C3	H7	117.079

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

using model chemistry: CCD/6-31G*

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: CCD/6-31G*

States and conformations

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