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	hartrees
Energy at 0K	-154.683945
Energy at 298.15K	-154.686000
Nuclear repulsion energy	89.095015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3405	70.04
2	A'	3175	3169	7.30
3	A'	3079	3073	3.71
4	A'	3063	3057	6.44
5	A'	2122	2118	0.98
6	A'	1597	1594	13.97
7	A'	1395	1392	2.15
8	A'	1276	1273	0.16
9	A'	1075	1073	3.18
10	A'	871	869	2.44
11	A'	585	584	49.91
12	A'	517	516	0.55
13	A'	203	202	2.33
14	A"	966	964	16.92
15	A"	918	917	39.46
16	A"	681	679	0.58
17	A"	514	513	51.44
18	A"	264	263	4.75

Atom	x (Å)	y (Å)
C1	0.576	-0.562
C2	0.000	0.747
C3	-0.129	-1.720
C4	-0.444	1.890
H5	1.677	-0.603
H6	0.386	-2.687
H7	-1.226	-1.727
H8	-0.852	2.885

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4296	1.3564	2.6559	1.1011	2.1342	2.1461	3.7308
C2	1.4296		2.4701	1.2270	2.1521	3.4556	2.7609	2.3018
C3	1.3564	2.4701		3.6241	2.1238	1.0960	1.0964	4.6614
C4	2.6559	1.2270	3.6241		3.2730	4.6524	3.7010	1.0749
H5	1.1011	2.1521	2.1238	3.2730		2.4521	3.1127	4.3076
H6	2.1342	3.4556	1.0960	4.6524	2.4521		1.8760	5.7082
H7	2.1461	2.7609	1.0964	3.7010	3.1127	1.8760		4.6274
H8	3.7308	2.3018	4.6614	1.0749	4.3076	5.7082	4.6274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.455	C1	C3	H6	120.612
C1	C3	H7	121.725	C2	C1	C3	124.878
C2	C1	H5	115.900	C2	C4	H8	178.952
C3	C1	H5	119.222	H6	C3	H7	117.663

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

using model chemistry: BLYP/aug-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	1.495
2	C	-0.556
3	C	0.904
4	C	1.064
5	H	-0.815
6	H	-0.608
7	H	-0.640
8	H	-0.844

	x	y	z	Total
	0.075	-0.361	0.000	0.368
CHELPG
AIM
ESP

	x	y	z
x	6.483	-0.738	0.000
y	-0.738	12.728	0.000
z	0.000	0.000	5.158

<r²>	86.370
(<r²>)^1/2	9.294

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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