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	hartrees
Energy at 0K	-154.321307
Energy at 298.15K	-154.323532
HF Energy	-153.724055
Nuclear repulsion energy	90.022702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3341	70.21
2	A'	3324	3140	2.67
3	A'	3230	3050	4.11
4	A'	3218	3039	0.90
5	A'	2154	2034	2.83
6	A'	1666	1573	7.00
7	A'	1455	1374	2.44
8	A'	1330	1256	0.85
9	A'	1116	1055	3.73
10	A'	898	848	1.66
11	A'	610	577	42.86
12	A'	537	507	0.49
13	A'	212	201	1.38
14	A"	1031	974	17.63
15	A"	955	902	30.85
16	A"	711	672	0.28
17	A"	563	531	43.93
18	A"	308	291	3.35

Atom	x (Å)	y (Å)
C1	0.590	-0.555
C2	0.000	0.739
C3	-0.113	-1.695
C4	-0.473	1.861
H5	1.675	-0.592
H6	0.389	-2.654
H7	-1.195	-1.692
H8	-0.891	2.836

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4220	1.3395	2.6391	1.0853	2.1085	2.1163	3.6997
C2	1.4220		2.4370	1.2174	2.1394	3.4150	2.7091	2.2780
C3	1.3395	2.4370		3.5742	2.1002	1.0816	1.0820	4.5973
C4	2.6391	1.2174	3.5742		3.2605	4.5959	3.6255	1.0607
H5	1.0853	2.1394	2.1002	3.2605		2.4295	3.0729	4.2817
H6	2.1085	3.4150	1.0816	4.5959	2.4295		1.8524	5.6365
H7	2.1163	2.7091	1.0820	3.6255	3.0729	1.8524		4.5381
H8	3.6997	2.2780	4.5973	1.0607	4.2817	5.6365	4.5381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.373	C1	C3	H6	120.750
C1	C3	H7	121.477	C2	C1	C3	123.856
C2	C1	H5	116.492	C2	C4	H8	179.695
C3	C1	H5	119.652	H6	C3	H7	117.774

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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