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	hartrees
Energy at 0K	-154.473377
Energy at 298.15K	-154.475807
HF Energy	-153.764737
Nuclear repulsion energy	90.454016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3316	60.36
2	A'	3277	3107	5.54
3	A'	3214	3047	4.01
4	A'	3197	3031	1.97
5	A'	2230	2114	0.03
6	A'	1710	1621	7.82
7	A'	1476	1399	2.98
8	A'	1346	1276	0.98
9	A'	1129	1071	3.19
10	A'	899	852	2.36
11	A'	691	655	41.31
12	A'	554	525	4.59
13	A'	224	212	2.62
14	A"	1036	982	16.97
15	A"	998	947	40.66
16	A"	728	691	3.97
17	A"	690	654	39.43
18	A"	334	317	10.14

Atom	x (Å)	y (Å)
C1	0.584	-0.562
C2	0.000	0.743
C3	-0.124	-1.688
C4	-0.451	1.857
H5	1.660	-0.598
H6	0.367	-2.647
H7	-1.201	-1.679
H8	-0.881	2.822

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4290	1.3304	2.6310	1.0772	2.0962	2.1050	3.6872
C2	1.4290		2.4343	1.2024	2.1338	3.4091	2.7026	2.2584
C3	1.3304	2.4343		3.5609	2.0911	1.0765	1.0768	4.5737
C4	2.6310	1.2024	3.5609		3.2378	4.5776	3.6146	1.0563
H5	1.0772	2.1338	2.0911	3.2378		2.4232	3.0582	4.2606
H6	2.0962	3.4091	1.0765	4.5776	2.4232		1.8421	5.6094
H7	2.1050	2.7026	1.0768	3.6146	3.0582	1.8421		4.5121
H8	3.6872	2.2584	4.5737	1.0563	4.2606	5.6094	4.5121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.908	C1	C3	H6	120.768
C1	C3	H7	121.601	C2	C1	C3	123.768
C2	C1	H5	116.022	C2	C4	H8	177.987
C3	C1	H5	120.210	H6	C3	H7	117.631

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

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

States and conformations

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