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	hartrees
Energy at 0K	-152.729743
Energy at 298.15K	-152.731742
Nuclear repulsion energy	88.492251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3312	131.12
2	A'	3451	3193	0.01
3	A'	3314	3066	0.19
4	A'	3294	3048	28.66
5	A'	2269	2099	30.49
6	A'	1716	1587	1.38
7	A'	1505	1392	1.70
8	A'	1358	1256	1.46
9	A'	1134	1049	4.39
10	A'	894	827	1.98
11	A'	678	628	19.64
12	A'	548	507	0.21
13	A'	217	201	1.13
14	A"	1033	956	10.34
15	A"	929	860	17.58
16	A"	701	648	0.05
17	A"	646	598	21.10
18	A"	306	283	2.28

Atom	x (Å)	y (Å)
C1	0.601	-0.564
C2	0.000	0.765
C3	-0.109	-1.726
C4	-0.487	1.885
H5	1.711	-0.596
H6	0.400	-2.706
H7	-1.214	-1.736
H8	-0.924	2.880

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4583	1.3615	2.6797	1.1108	2.1514	2.1600	3.7669
C2	1.4583		2.4931	1.2215	2.1863	3.4939	2.7799	2.3087
C3	1.3615	2.4931		3.6305	2.1423	1.1046	1.1045	4.6779
C4	2.6797	1.2215	3.6305		3.3147	4.6759	3.6933	1.0872
H5	1.1108	2.1863	2.1423	3.3147		2.4841	3.1390	4.3623
H6	2.1514	3.4939	1.1046	4.6759	2.4841		1.8827	5.7413
H7	2.1600	2.7799	1.1045	3.6933	3.1390	1.8827		4.6258
H8	3.7669	2.3087	4.6779	1.0872	4.3623	5.7413	4.6258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.181	C1	C3	H6	121.124
C1	C3	H7	121.959	C2	C1	C3	124.253
C2	C1	H5	115.977	C2	C4	H8	179.818
C3	C1	H5	119.771	H6	C3	H7	116.917

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

using model chemistry: BLYP/STO-3G

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	-0.079
2	C	-0.040
3	C	-0.136
4	C	-0.123
5	H	0.093
6	H	0.084
7	H	0.086
8	H	0.115

	x	y	z	Total
	0.001	-0.253	0.000	0.253
CHELPG
AIM
ESP

	x	y	z
x	2.604	-0.774	0.000
y	-0.774	7.079	0.000
z	0.000	0.000	0.702

<r²>	85.596
(<r²>)^1/2	9.252

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

using model chemistry: BLYP/STO-3G

States and conformations

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