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	hartrees
Energy at 0K	-154.350151
Energy at 298.15K	-154.352396
HF Energy	-153.724561
Nuclear repulsion energy	90.267026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3334	70.50
2	A'	3337	3137	2.57
3	A'	3242	3047	3.78
4	A'	3230	3036	1.15
5	A'	2164	2034	2.69
6	A'	1672	1571	6.86
7	A'	1461	1373	2.59
8	A'	1335	1254	0.80
9	A'	1121	1054	3.66
10	A'	904	850	1.52
11	A'	609	572	42.69
12	A'	540	507	0.53
13	A'	214	202	1.46
14	A"	1034	972	17.24
15	A"	956	898	31.07
16	A"	716	673	0.58
17	A"	566	532	43.01
18	A"	316	297	4.08

Atom	x (Å)	y (Å)
C1	0.588	-0.553
C2	0.000	0.736
C3	-0.112	-1.690
C4	-0.471	1.856
H5	1.671	-0.590
H6	0.388	-2.647
H7	-1.193	-1.687
H8	-0.894	2.827

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4167	1.3358	2.6306	1.0834	2.1038	2.1113	3.6898
C2	1.4167		2.4291	1.2141	2.1329	3.4055	2.7012	2.2733
C3	1.3358	2.4291		3.5637	2.0953	1.0797	1.0801	4.5839
C4	2.6306	1.2141	3.5637		3.2503	4.5836	3.6156	1.0592
H5	1.0834	2.1329	2.0953	3.2503		2.4243	3.0664	4.2716
H6	2.1038	3.4055	1.0797	4.5836	2.4243		1.8490	5.6217
H7	2.1113	2.7012	1.0801	3.6156	3.0664	1.8490		4.5240
H8	3.6898	2.2733	4.5839	1.0592	4.2716	5.6217	4.5240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.304	C1	C3	H6	120.771
C1	C3	H7	121.469	C2	C1	C3	123.868
C2	C1	H5	116.475	C2	C4	H8	179.304
C3	C1	H5	119.657	H6	C3	H7	117.760

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

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