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	hartrees
Energy at 0K	-154.641983
Energy at 298.15K	-154.644169
HF Energy	-154.641983
Nuclear repulsion energy	89.516702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3435	3376	62.69
2	A'	3208	3153	10.57
3	A'	3113	3060	5.52
4	A'	3098	3045	8.83
5	A'	2146	2109	1.21
6	A'	1625	1597	13.04
7	A'	1416	1392	1.91
8	A'	1292	1270	0.20
9	A'	1090	1071	4.37
10	A'	882	867	2.06
11	A'	602	592	62.76
12	A'	537	528	0.56
13	A'	216	212	2.65
14	A"	971	955	23.48
15	A"	905	889	44.11
16	A"	686	674	1.69
17	A"	560	551	65.08
18	A"	319	313	8.70

Atom	x (Å)	y (Å)
C1	0.584	-0.555
C2	0.000	0.743
C3	-0.118	-1.710
C4	-0.462	1.875
H5	1.677	-0.590
H6	0.393	-2.671
H7	-1.207	-1.714
H8	-0.885	2.857

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4235	1.3516	2.6454	1.0937	2.1248	2.1336	3.7149
C2	1.4235		2.4558	1.2223	2.1424	3.4370	2.7375	2.2917
C3	1.3516	2.4558		3.6010	2.1161	1.0890	1.0893	4.6310
C4	2.6454	1.2223	3.6010		3.2636	4.6257	3.6649	1.0695
H5	1.0937	2.1424	2.1161	3.2636		2.4454	3.0958	4.2948
H6	2.1248	3.4370	1.0890	4.6257	2.4454		1.8654	5.6743
H7	2.1336	2.7375	1.0893	3.6649	3.0958	1.8654		4.5823
H8	3.7149	2.2917	4.6310	1.0695	4.2948	5.6743	4.5823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.257	C1	C3	H6	120.894
C1	C3	H7	121.805	C2	C1	C3	124.234
C2	C1	H5	115.639	C2	C4	H8	178.778
C3	C1	H5	120.127	H6	C3	H7	117.301

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

using model chemistry: B97D3/6-31+G**

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	-0.071
2	C	0.139
3	C	-0.390
4	C	-0.364
5	H	0.166
6	H	0.152
7	H	0.158
8	H	0.209

	x	y	z	Total
	0.066	-0.378	0.000	0.384
CHELPG
AIM
ESP

	x	y	z
x	5.671	-0.877	0.000
y	-0.877	12.153	0.000
z	0.000	0.000	4.165

<r²>	85.315
(<r²>)^1/2	9.237

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

using model chemistry: B97D3/6-31+G**

States and conformations

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