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	hartrees
Energy at 0K	-154.448362
Energy at 298.15K	-154.450718
HF Energy	-153.763345
Nuclear repulsion energy	90.365595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3324	64.20
2	A'	3299	3132	3.47
3	A'	3219	3056	3.77
4	A'	3207	3045	1.28
5	A'	2145	2036	0.70
6	A'	1674	1590	10.16
7	A'	1463	1389	2.75
8	A'	1332	1264	0.59
9	A'	1120	1063	3.11
10	A'	902	856	1.90
11	A'	658	625	42.58
12	A'	545	517	2.97
13	A'	216	205	2.36
14	A"	1032	980	20.64
15	A"	975	926	37.78
16	A"	722	685	1.78
17	A"	648	615	41.77
18	A"	325	309	9.17

Atom	x (Å)	y (Å)
C1	0.590	-0.556
C2	0.000	0.738
C3	-0.114	-1.688
C4	-0.468	1.855
H5	1.667	-0.588
H6	0.382	-2.643
H7	-1.191	-1.680
H8	-0.906	2.816

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4214	1.3331	2.6327	1.0777	2.0978	2.1054	3.6889
C2	1.4214		2.4283	1.2115	2.1299	3.4023	2.6948	2.2676
C3	1.3331	2.4283		3.5609	2.0930	1.0762	1.0765	4.5734
C4	2.6327	1.2115	3.5609		3.2446	4.5780	3.6084	1.0563
H5	1.0777	2.1299	2.0930	3.2446		2.4236	3.0588	4.2675
H6	2.0978	3.4023	1.0762	4.5780	2.4236		1.8439	5.6094
H7	2.1054	2.6948	1.0765	3.6084	3.0588	1.8439		4.5053
H8	3.6889	2.2676	4.5734	1.0563	4.2675	5.6094	4.5053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.195	C1	C3	H6	120.708
C1	C3	H7	121.434	C2	C1	C3	123.629
C2	C1	H5	116.242	C2	C4	H8	178.186
C3	C1	H5	120.128	H6	C3	H7	117.858

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

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ

States and conformations

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