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	hartrees
Energy at 0K	-154.236584
Energy at 298.15K	-154.238743
HF Energy	-153.705380
Nuclear repulsion energy	89.638808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3299	46.99
2	A'	3280	3098	10.18
3	A'	3200	3022	6.99
4	A'	3189	3011	4.66
5	A'	2226	2102	1.02
6	A'	1711	1615	5.49
7	A'	1477	1395	1.85
8	A'	1351	1276	1.12
9	A'	1136	1073	4.76
10	A'	899	849	2.30
11	A'	602	569	48.43
12	A'	546	516	0.58
13	A'	223	210	1.46
14	A"	1006	950	23.71
15	A"	940	887	35.41
16	A"	694	655	0.00
17	A"	522	493	54.96
18	A"	291	275	0.66

Atom	x (Å)	y (Å)
C1	0.594	-0.564
C2	0.000	0.749
C3	-0.119	-1.703
C4	-0.465	1.872
H5	1.684	-0.597
H6	0.375	-2.672
H7	-1.207	-1.701
H8	-0.914	2.843

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4412	1.3439	2.6564	1.0907	2.1198	2.1301	3.7258
C2	1.4412		2.4552	1.2155	2.1563	3.4420	2.7317	2.2846
C3	1.3439	2.4552		3.5921	2.1152	1.0876	1.0880	4.6151
C4	2.6564	1.2155	3.5921		3.2738	4.6215	3.6499	1.0696
H5	1.0907	2.1563	2.1152	3.2738		2.4538	3.0948	4.3113
H6	2.1198	3.4420	1.0876	4.6215	2.4538		1.8557	5.6638
H7	2.1301	2.7317	1.0880	3.6499	3.0948	1.8557		4.5537
H8	3.7258	2.2846	4.6151	1.0696	4.3113	5.6638	4.5537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.146	C1	C3	H6	120.980
C1	C3	H7	121.949	C2	C1	C3	123.619
C2	C1	H5	116.095	C2	C4	H8	177.649
C3	C1	H5	120.286	H6	C3	H7	117.071

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

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

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