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	hartrees
Energy at 0K	-154.623497
Energy at 298.15K	-154.625945
Nuclear repulsion energy	89.941389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3361	59.55
2	A'	3297	3145	12.07
3	A'	3201	3053	4.33
4	A'	3186	3039	7.91
5	A'	2235	2131	0.17
6	A'	1704	1625	6.91
7	A'	1483	1415	2.68
8	A'	1356	1293	0.51
9	A'	1142	1089	6.65
10	A'	909	867	1.86
11	A'	706	674	58.54
12	A'	568	542	4.34
13	A'	233	223	2.73
14	A"	1035	987	13.14
15	A"	990	944	63.60
16	A"	735	701	9.77
17	A"	681	650	57.08
18	A"	342	326	8.04

Atom	x (Å)	y (Å)
C1	0.582	-0.554
C2	0.000	0.743
C3	-0.114	-1.701
C4	-0.464	1.866
H5	1.669	-0.590
H6	0.392	-2.659
H7	-1.197	-1.713
H8	-0.884	2.843

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4222	1.3413	2.6366	1.0874	2.1136	2.1227	3.7003
C2	1.4222		2.4474	1.2146	2.1357	3.4253	2.7322	2.2783
C3	1.3413	2.4474		3.5843	2.1005	1.0832	1.0837	4.6094
C4	2.6366	1.2146	3.5843		3.2526	4.6054	3.6524	1.0637
H5	1.0874	2.1357	2.1005	3.2526		2.4318	3.0779	4.2779
H6	2.1136	3.4253	1.0832	4.6054	2.4318		1.8498	5.6485
H7	2.1227	2.7322	1.0837	3.6524	3.0779	1.8498		4.5664
H8	3.7003	2.2783	4.6094	1.0637	4.2779	5.6485	4.5664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.340	C1	C3	H6	120.956
C1	C3	H7	121.816	C2	C1	C3	124.627
C2	C1	H5	116.008	C2	C4	H8	179.256
C3	C1	H5	119.366	H6	C3	H7	117.228

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	-0.083
2	C	0.048
3	C	-0.291
4	C	-0.440
5	H	0.186
6	H	0.155
7	H	0.166
8	H	0.259

	x	y	z	Total
	0.058	-0.350	0.000	0.354
CHELPG
AIM
ESP

	x	y	z
x	4.398	-0.812	0.000
y	-0.812	10.248	0.000
z	0.000	0.000	1.926

<r²>	84.185
(<r²>)^1/2	9.175

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)