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	hartrees
Energy at 0K	-151.806289
Energy at 298.15K	-151.808898
Nuclear repulsion energy	90.661363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3948	3223	160.83
2	A'	3818	3118	0.61
3	A'	3707	3027	6.14
4	A'	3656	2985	57.11
5	A'	2673	2183	26.62
6	A'	2018	1648	0.49
7	A'	1693	1382	1.62
8	A'	1528	1248	4.87
9	A'	1268	1035	3.69
10	A'	990	808	2.80
11	A'	944	771	14.47
12	A'	644	526	1.17
13	A'	265	216	0.95
14	A"	1222	998	5.64
15	A"	1160	947	15.20
16	A"	934	763	15.35
17	A"	832	679	0.71
18	A"	379	310	2.48

Atom	x (Å)	y (Å)
C1	0.589	-0.569
C2	0.000	0.764
C3	-0.113	-1.681
C4	-0.467	1.839
H5	1.674	-0.603
H6	0.365	-2.651
H7	-1.195	-1.680
H8	-0.893	2.814

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4570	1.3150	2.6293	1.0855	2.0941	2.1020	3.6934
C2	1.4570		2.4469	1.1723	2.1612	3.4342	2.7202	2.2365
C3	1.3150	2.4469		3.5371	2.0870	1.0820	1.0820	4.5618
C4	2.6293	1.1723	3.5371		3.2479	4.5663	3.5931	1.0642
H5	1.0855	2.1612	2.0870	3.2479		2.4304	3.0648	4.2741
H6	2.0941	3.4342	1.0820	4.5663	2.4304		1.8380	5.6080
H7	2.1020	2.7202	1.0820	3.5931	3.0648	1.8380		4.5040
H8	3.6934	2.2365	4.5618	1.0642	4.2741	5.6080	4.5040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.645	C1	C3	H6	121.466
C1	C3	H7	122.247	C2	C1	C3	123.863
C2	C1	H5	115.659	C2	C4	H8	179.902
C3	C1	H5	120.478	H6	C3	H7	116.287

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

using model chemistry: HF/STO-3G

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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Number	Element	Mulliken
1	C	-0.057
2	C	-0.041
3	C	-0.111
4	C	-0.123
5	H	0.079
6	H	0.072
7	H	0.075
8	H	0.105

	x	y	z	Total
	0.015	-0.366	0.000	0.367
CHELPG
AIM
ESP

	x	y	z
x	2.469	-0.417	0.000
y	-0.417	6.200	0.000
z	0.000	0.000	0.605

<r²>	82.572
(<r²>)^1/2	9.087

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

using model chemistry: HF/STO-3G

States and conformations

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