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	hartrees
Energy at 0K	-154.672076
Energy at 298.15K	-154.674269
Nuclear repulsion energy	89.098971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3411	67.72
2	A'	3169	3174	8.91
3	A'	3072	3077	3.54
4	A'	3052	3057	8.35
5	A'	2135	2139	0.04
6	A'	1608	1610	8.78
7	A'	1386	1388	1.85
8	A'	1271	1273	0.36
9	A'	1075	1077	4.00
10	A'	875	877	2.19
11	A'	613	614	39.12
12	A'	529	530	0.81
13	A'	211	212	1.53
14	A"	969	971	15.51
15	A"	902	903	23.91
16	A"	683	684	0.51
17	A"	582	583	37.60
18	A"	316	316	4.63

Atom	x (Å)	y (Å)
C1	0.582	-0.558
C2	0.000	0.747
C3	-0.119	-1.718
C4	-0.460	1.884
H5	1.685	-0.593
H6	0.401	-2.686
H7	-1.218	-1.726
H8	-0.879	2.877

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4291	1.3554	2.6553	1.1039	2.1357	2.1454	3.7331
C2	1.4291		2.4682	1.2266	2.1533	3.4567	2.7565	2.3043
C3	1.3554	2.4682		3.6184	2.1263	1.0988	1.0990	4.6577
C4	2.6553	1.2266	3.6184		3.2774	4.6507	3.6883	1.0778
H5	1.1039	2.1533	2.1263	3.2774		2.4555	3.1163	4.3152
H6	2.1357	3.4567	1.0988	4.6507	2.4555		1.8825	5.7086
H7	2.1454	2.7565	1.0990	3.6883	3.1163	1.8825		4.6150
H8	3.7331	2.3043	4.6577	1.0778	4.3152	5.7086	4.6150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.028	C1	C3	H6	120.615
C1	C3	H7	121.529	C2	C1	C3	124.836
C2	C1	H5	115.846	C2	C4	H8	179.169
C3	C1	H5	119.318	H6	C3	H7	117.857

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

using model chemistry: BLYP/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	-0.133
2	C	0.486
3	C	0.082
4	C	-0.398
5	H	-0.001
6	H	0.010
7	H	0.000
8	H	-0.048

	x	y	z
x	5.143	-0.964	0.004
y	-0.964	11.356	0.001
z	0.004	0.001	2.615

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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