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	hartrees
Energy at 0K	-153.781166
Energy at 298.15K	-153.783508
Nuclear repulsion energy	89.800597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3366	73.25
2	A'	3218	3152	6.55
3	A'	3116	3053	0.96
4	A'	3091	3029	6.30
5	A'	2191	2146	0.28
6	A'	1663	1629	6.82
7	A'	1425	1397	5.26
8	A'	1306	1280	0.24
9	A'	1112	1089	6.52
10	A'	905	886	0.91
11	A'	654	641	60.73
12	A'	557	546	4.35
13	A'	228	223	2.59
14	A"	993	972	15.82
15	A"	937	918	63.93
16	A"	723	708	10.94
17	A"	622	610	60.06
18	A"	340	334	8.33

Atom	x (Å)	y (Å)
C1	0.580	-0.548
C2	0.000	0.736
C3	-0.112	-1.702
C4	-0.466	1.866
H5	1.679	-0.586
H6	0.403	-2.667
H7	-1.206	-1.714
H8	-0.891	2.853

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4094	1.3451	2.6309	1.0996	2.1257	2.1328	3.7052
C2	1.4094		2.4407	1.2219	2.1374	3.4267	2.7309	2.2961
C3	1.3451	2.4407		3.5852	2.1096	1.0935	1.0945	4.6205
C4	2.6309	1.2219	3.5852		3.2580	4.6150	3.6554	1.0743
H5	1.0996	2.1374	2.1096	3.2580		2.4401	3.0975	4.2931
H6	2.1257	3.4267	1.0935	4.6150	2.4401		1.8703	5.6688
H7	2.1328	2.7309	1.0945	3.6554	3.0975	1.8703		4.5772
H8	3.7052	2.2961	4.6205	1.0743	4.2931	5.6688	4.5772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.112	C1	C3	H6	120.962
C1	C3	H7	121.571	C2	C1	C3	124.752
C2	C1	H5	116.297	C2	C4	H8	179.109
C3	C1	H5	118.951	H6	C3	H7	117.467

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.119
2	C	0.092
3	C	-0.311
4	C	-0.443
5	H	0.190
6	H	0.160
7	H	0.171
8	H	0.260

	x	y	z	Total
	0.064	-0.289	0.000	0.296
CHELPG
AIM
ESP

	x	y	z
x	4.530	-0.956	0.000
y	-0.956	10.596	0.000
z	0.000	0.000	1.960

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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