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	hartrees
Energy at 0K	-154.259481
Energy at 298.15K	-154.261563
HF Energy	-153.735119
Nuclear repulsion energy	89.678847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3314	54.43
2	A'	3294	3130	6.89
3	A'	3202	3043	6.64
4	A'	3189	3030	1.93
5	A'	2127	2021	2.43
6	A'	1665	1582	9.13
7	A'	1459	1387	2.85
8	A'	1334	1268	0.65
9	A'	1125	1069	4.70
10	A'	896	852	1.75
11	A'	605	575	49.63
12	A'	542	515	0.36
13	A'	214	204	2.11
14	A"	1001	951	29.04
15	A"	911	866	43.36
16	A"	683	649	0.00
17	A"	497	472	55.32
18	A"	253	240	0.98

Atom	x (Å)	y (Å)
C1	0.591	-0.559
C2	0.000	0.743
C3	-0.118	-1.702
C4	-0.467	1.872
H5	1.679	-0.601
H6	0.383	-2.664
H7	-1.203	-1.699
H8	-0.897	2.846

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4297	1.3451	2.6507	1.0886	2.1157	2.1249	3.7156
C2	1.4297		2.4482	1.2213	2.1502	3.4287	2.7217	2.2861
C3	1.3451	2.4482		3.5910	2.1072	1.0843	1.0850	4.6144
C4	2.6507	1.2213	3.5910		3.2734	4.6148	3.6453	1.0649
H5	1.0886	2.1502	2.1072	3.2734		2.4368	3.0834	4.3026
H6	2.1157	3.4287	1.0843	4.6148	2.4368		1.8563	5.6567
H7	2.1249	2.7217	1.0850	3.6453	3.0834	1.8563		4.5546
H8	3.7156	2.2861	4.6144	1.0649	4.3026	5.6567	4.5546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.060	C1	C3	H6	120.742
C1	C3	H7	121.585	C2	C1	C3	123.810
C2	C1	H5	116.606	C2	C4	H8	178.627
C3	C1	H5	119.584	H6	C3	H7	117.673

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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