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	hartrees
Energy at 0K	-154.289162
Energy at 298.15K	-154.291394
HF Energy	-153.743643
Nuclear repulsion energy	89.686484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3330	59.98
2	A'	3294	3130	6.34
3	A'	3204	3044	6.51
4	A'	3188	3029	1.55
5	A'	2127	2021	2.36
6	A'	1658	1576	9.52
7	A'	1451	1378	2.09
8	A'	1324	1258	0.78
9	A'	1113	1058	3.72
10	A'	894	849	2.05
11	A'	671	638	41.44
12	A'	544	516	2.78
13	A'	216	205	2.34
14	A"	1004	954	26.21
15	A"	915	869	35.49
16	A"	681	647	1.04
17	A"	590	561	43.21
18	A"	282	268	4.98

Atom	x (Å)	y (Å)
C1	0.596	-0.558
C2	0.000	0.742
C3	-0.116	-1.700
C4	-0.475	1.867
H5	1.683	-0.597
H6	0.385	-2.662
H7	-1.200	-1.686
H8	-0.904	2.841

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4300	1.3456	2.6506	1.0876	2.1147	2.1216	3.7151
C2	1.4300		2.4442	1.2209	2.1508	3.4254	2.7082	2.2854
C3	1.3456	2.4442		3.5843	2.1099	1.0845	1.0849	4.6083
C4	2.6506	1.2209	3.5843		3.2752	4.6094	3.6258	1.0645
H5	1.0876	2.1508	2.1099	3.2752		2.4394	3.0825	4.3027
H6	2.1147	3.4254	1.0845	4.6094	2.4394		1.8614	5.6516
H7	2.1216	2.7082	1.0849	3.6258	3.0825	1.8614		4.5363
H8	3.7151	2.2854	4.6083	1.0645	4.3027	5.6516	4.5363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.233	C1	C3	H6	120.591
C1	C3	H7	121.220	C2	C1	C3	123.399
C2	C1	H5	116.715	C2	C4	H8	179.102
C3	C1	H5	119.886	H6	C3	H7	118.189

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)