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	hartrees
Energy at 0K	-154.224920
Energy at 298.15K	-154.227036
HF Energy	-153.704582
Nuclear repulsion energy	89.757742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3319	56.03
2	A'	3322	3130	6.88
3	A'	3229	3042	4.82
4	A'	3219	3033	3.82
5	A'	2161	2036	3.29
6	A'	1695	1597	6.89
7	A'	1483	1397	1.59
8	A'	1355	1276	0.79
9	A'	1141	1075	4.68
10	A'	908	855	1.81
11	A'	591	557	46.91
12	A'	542	511	2.73
13	A'	222	209	1.33
14	A"	1019	960	24.46
15	A"	933	879	38.02
16	A"	698	658	0.02
17	A"	489	461	55.59
18	A"	280	264	0.02

Atom	x (Å)	y (Å)
C1	0.595	-0.557
C2	0.000	0.740
C3	-0.116	-1.697
C4	-0.471	1.867
H5	1.682	-0.600
H6	0.380	-2.661
H7	-1.200	-1.689
H8	-0.911	2.838

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4272	1.3428	2.6484	1.0881	2.1148	2.1223	3.7146
C2	1.4272		2.4393	1.2216	2.1504	3.4222	2.7094	2.2876
C3	1.3428	2.4393		3.5812	2.1063	1.0842	1.0847	4.6043
C4	2.6484	1.2216	3.5812		3.2743	4.6073	3.6299	1.0663
H5	1.0881	2.1504	2.1063	3.2743		2.4388	3.0817	4.3061
H6	2.1148	3.4222	1.0842	4.6073	2.4388		1.8550	5.6490
H7	2.1223	2.7094	1.0847	3.6299	3.0817	1.8550		4.5369
H8	3.7146	2.2876	4.6043	1.0663	4.3061	5.6490	4.5369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.057	C1	C3	H6	120.865
C1	C3	H7	121.556	C2	C1	C3	123.405
C2	C1	H5	116.861	C2	C4	H8	178.372
C3	C1	H5	119.734	H6	C3	H7	117.579

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

using model chemistry: MP2=FULL/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	-0.187
2	C	0.155
3	C	-0.338
4	C	-0.423
5	H	0.194
6	H	0.172
7	H	0.180
8	H	0.249

<r²>	84.360
(<r²>)^1/2	9.185

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

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