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	hartrees
Energy at 0K	-153.820586
Energy at 298.15K	-153.822797
Nuclear repulsion energy	90.027589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3354	84.45
2	A'	3208	3148	2.54
3	A'	3108	3050	0.40
4	A'	3083	3025	4.28
5	A'	2190	2149	0.19
6	A'	1660	1629	6.76
7	A'	1386	1361	4.17
8	A'	1268	1244	0.38
9	A'	1082	1062	5.42
10	A'	897	880	0.79
11	A'	593	582	49.55
12	A'	546	535	1.17
13	A'	221	217	1.74
14	A"	969	951	17.48
15	A"	895	879	40.57
16	A"	700	687	4.05
17	A"	557	547	50.41
18	A"	337	331	5.44

Atom	x (Å)	y (Å)
C1	0.580	-0.548
C2	0.000	0.733
C3	-0.115	-1.695
C4	-0.462	1.860
H5	1.679	-0.586
H6	0.398	-2.661
H7	-1.209	-1.696
H8	-0.890	2.846

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4065	1.3412	2.6239	1.0995	2.1204	2.1256	3.6990
C2	1.4065		2.4312	1.2178	2.1353	3.4172	2.7135	2.2928
C3	1.3412	2.4312		3.5722	2.1089	1.0933	1.0940	4.6070
C4	2.6239	1.2178	3.5722		3.2506	4.6018	3.6339	1.0751
H5	1.0995	2.1353	2.1089	3.2506		2.4380	3.0937	4.2873
H6	2.1204	3.4172	1.0933	4.6018	2.4380		1.8743	5.6555
H7	2.1256	2.7135	1.0940	3.6339	3.0937	1.8743		4.5533
H8	3.6990	2.2928	4.6070	1.0751	4.2873	5.6555	4.5533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.923	C1	C3	H6	120.807
C1	C3	H7	121.254	C2	C1	C3	124.435
C2	C1	H5	116.339	C2	C4	H8	178.784
C3	C1	H5	119.226	H6	C3	H7	117.939

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

using model chemistry: LSDA/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	-0.185
2	C	0.293
3	C	-0.271
4	C	-0.463
5	H	0.152
6	H	0.139
7	H	0.144
8	H	0.191

	x	y	z	Total
	0.057	-0.287	0.000	0.293
CHELPG
AIM
ESP

	x	y	z
x	4.720	-0.970	0.000
y	-0.970	10.749	0.000
z	0.000	0.000	2.251

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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