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	hartrees
Energy at 0K	-154.397678
Energy at 298.15K	-154.399936
HF Energy	-153.763767
Nuclear repulsion energy	89.986594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3316	63.84
2	A'	3290	3135	3.14
3	A'	3200	3049	4.56
4	A'	3185	3035	0.88
5	A'	2118	2019	0.22
6	A'	1654	1576	12.34
7	A'	1446	1378	2.55
8	A'	1320	1258	0.62
9	A'	1107	1055	3.04
10	A'	893	851	2.14
11	A'	643	613	42.48
12	A'	535	510	2.99
13	A'	209	199	2.51
14	A"	1008	961	19.58
15	A"	947	902	37.03
16	A"	694	661	0.32
17	A"	613	585	43.46
18	A"	301	287	8.72

Atom	x (Å)	y (Å)
C1	0.595	-0.557
C2	0.000	0.742
C3	-0.111	-1.695
C4	-0.480	1.859
H5	1.678	-0.587
H6	0.388	-2.653
H7	-1.192	-1.689
H8	-0.902	2.834

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4282	1.3390	2.6443	1.0833	2.1068	2.1151	3.7061
C2	1.4282		2.4390	1.2163	2.1403	3.4172	2.7072	2.2782
C3	1.3390	2.4390		3.5734	2.1035	1.0807	1.0811	4.5972
C4	2.6443	1.2163	3.5734		3.2620	4.5956	3.6193	1.0618
H5	1.0833	2.1403	2.1035	3.2620		2.4353	3.0736	4.2846
H6	2.1068	3.4172	1.0807	4.5956	2.4353		1.8511	5.6368
H7	2.1151	2.7072	1.0811	3.6193	3.0736	1.8511		4.5322
H8	3.7061	2.2782	4.5972	1.0618	4.2846	5.6368	4.5322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.611	C1	C3	H6	120.707
C1	C3	H7	121.487	C2	C1	C3	123.597
C2	C1	H5	116.228	C2	C4	H8	179.795
C3	C1	H5	120.175	H6	C3	H7	117.806

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

using model chemistry: MP2/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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All results from a given calculation for C2H3CCH (1-Buten-3-yne)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

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