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	hartrees
Energy at 0K	-154.226215
Energy at 298.15K	-154.228407
HF Energy	-153.706233
Nuclear repulsion energy	89.882042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3316	52.81
2	A'	3314	3110	8.82
3	A'	3234	3035	6.28
4	A'	3221	3023	2.69
5	A'	2278	2138	0.86
6	A'	1730	1624	6.43
7	A'	1488	1396	1.89
8	A'	1360	1277	1.08
9	A'	1145	1074	4.87
10	A'	908	853	2.14
11	A'	616	578	51.28
12	A'	555	521	0.45
13	A'	227	213	1.55
14	A"	1016	953	24.15
15	A"	943	885	38.56
16	A"	698	655	0.02
17	A"	528	495	57.49
18	A"	290	273	0.55

Atom	x (Å)	y (Å)
C1	0.594	-0.562
C2	0.000	0.746
C3	-0.123	-1.694
C4	-0.462	1.863
H5	1.681	-0.602
H6	0.366	-2.663
H7	-1.207	-1.684
H8	-0.892	2.839

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4367	1.3395	2.6453	1.0875	2.1128	2.1217	3.7116
C2	1.4367		2.4433	1.2090	2.1543	3.4283	2.7130	2.2751
C3	1.3395	2.4433		3.5735	2.1081	1.0847	1.0850	4.5981
C4	2.6453	1.2090	3.5735		3.2662	4.6010	3.6240	1.0663
H5	1.0875	2.1543	2.1081	3.2662		2.4445	3.0839	4.2962
H6	2.1128	3.4283	1.0847	4.6010	2.4445		1.8531	5.6437
H7	2.1217	2.7130	1.0850	3.6240	3.0839	1.8531		4.5336
H8	3.7116	2.2751	4.5981	1.0663	4.2962	5.6437	4.5336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.076	C1	C3	H6	120.919
C1	C3	H7	121.761	C2	C1	C3	123.265
C2	C1	H5	116.500	C2	C4	H8	178.736
C3	C1	H5	120.235	H6	C3	H7	117.320

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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