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	hartrees
Energy at 0K	-154.658971
Energy at 298.15K	-154.661301
Nuclear repulsion energy	90.163640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3347	65.04
2	A'	3286	3138	7.08
3	A'	3191	3047	3.58
4	A'	3178	3035	6.13
5	A'	2237	2136	0.08
6	A'	1703	1626	6.36
7	A'	1446	1381	2.28
8	A'	1320	1260	0.81
9	A'	1111	1061	5.24
10	A'	902	862	1.72
11	A'	648	619	46.21
12	A'	555	530	2.04
13	A'	226	216	1.85
14	A"	1013	967	17.09
15	A"	951	908	37.96
16	A"	713	681	1.65
17	A"	618	590	49.13
18	A"	336	320	4.94

Atom	x (Å)	y (Å)
C1	0.582	-0.555
C2	0.000	0.741
C3	-0.117	-1.694
C4	-0.460	1.860
H5	1.669	-0.592
H6	0.385	-2.654
H7	-1.201	-1.695
H8	-0.881	2.838

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4209	1.3365	2.6304	1.0876	2.1080	2.1162	3.6953
C2	1.4209		2.4379	1.2099	2.1358	3.4167	2.7159	2.2747
C3	1.3365	2.4379		3.5705	2.0992	1.0834	1.0836	4.5961
C4	2.6304	1.2099	3.5705		3.2472	4.5923	3.6311	1.0649
H5	1.0876	2.1358	2.0992	3.2472		2.4293	3.0747	4.2739
H6	2.1080	3.4167	1.0834	4.5923	2.4293		1.8534	5.6362
H7	2.1162	2.7159	1.0836	3.6311	3.0747	1.8534		4.5444
H8	3.6953	2.2747	4.5961	1.0649	4.2739	5.6362	4.5444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.182	C1	C3	H6	120.814
C1	C3	H7	121.601	C2	C1	C3	124.260
C2	C1	H5	116.105	C2	C4	H8	179.106
C3	C1	H5	119.635	H6	C3	H7	117.585

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

using model chemistry: B1B95/6-31G**

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	-0.156
2	C	0.239
3	C	-0.236
4	C	-0.433
5	H	0.143
6	H	0.127
7	H	0.133
8	H	0.183

	x	y	z	Total
	0.052	-0.355	0.000	0.359
CHELPG
AIM
ESP

	x	y	z
x	4.592	-0.827	0.000
y	-0.827	10.383	0.000
z	0.000	0.000	2.233

<r²>	83.652
(<r²>)^1/2	9.146

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

using model chemistry: B1B95/6-31G**

States and conformations

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