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	hartrees
Energy at 0K	-154.531413
Energy at 298.15K	-154.533602
Nuclear repulsion energy	89.237772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3400	72.61
2	A'	3194	3175	4.94
3	A'	3090	3072	2.13
4	A'	3074	3056	5.73
5	A'	2151	2138	0.00
6	A'	1623	1613	8.54
7	A'	1374	1366	2.56
8	A'	1261	1254	0.30
9	A'	1070	1064	4.44
10	A'	883	878	1.35
11	A'	618	614	40.24
12	A'	528	524	0.99
13	A'	210	209	1.83
14	A"	964	959	17.39
15	A"	895	890	27.59
16	A"	681	677	0.62
17	A"	589	585	39.49
18	A"	312	310	5.59

Atom	x (Å)	y (Å)
C1	0.583	-0.555
C2	0.000	0.743
C3	-0.116	-1.714
C4	-0.465	1.879
H5	1.687	-0.589
H6	0.405	-2.682
H7	-1.216	-1.719
H8	-0.887	2.872

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4234	1.3530	2.6502	1.1043	2.1338	2.1423	3.7292
C2	1.4234		2.4596	1.2271	2.1492	3.4487	2.7459	2.3061
C3	1.3530	2.4596		3.6093	2.1253	1.0992	1.0996	4.6498
C4	2.6502	1.2271	3.6093		3.2739	4.6426	3.6752	1.0791
H5	1.1043	2.1492	2.1253	3.2739		2.4546	3.1149	4.3128
H6	2.1338	3.4487	1.0992	4.6426	2.4546		1.8848	5.7017
H7	2.1423	2.7459	1.0996	3.6752	3.1149	1.8848		4.6024
H8	3.7292	2.3061	4.6498	1.0791	4.3128	5.7017	4.6024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.085	C1	C3	H6	120.603
C1	C3	H7	121.391	C2	C1	C3	124.702
C2	C1	H5	115.903	C2	C4	H8	179.231
C3	C1	H5	119.395	H6	C3	H7	118.006

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.171
2	C	0.453
3	C	0.032
4	C	-0.393
5	H	0.029
6	H	0.037
7	H	0.029
8	H	-0.017

	x	y	z	Total
	0.076	-0.318	0.000	0.327
CHELPG
AIM
ESP

	x	y	z
x	5.062	-0.941	0.000
y	-0.941	11.297	0.000
z	0.000	0.000	2.637

<r²>	85.397
(<r²>)^1/2	9.241

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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