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	hartrees
Energy at 0K	-154.665501
Energy at 298.15K	-154.667839
Nuclear repulsion energy	89.914006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3363	72.60
2	A'	3279	3152	4.54
3	A'	3179	3055	3.81
4	A'	3169	3046	3.17
5	A'	2232	2145	0.02
6	A'	1694	1629	7.15
7	A'	1417	1362	3.07
8	A'	1301	1250	0.67
9	A'	1099	1056	4.96
10	A'	902	867	1.58
11	A'	670	644	39.12
12	A'	546	525	3.09
13	A'	219	211	2.24
14	A"	1004	965	16.32
15	A"	947	911	31.11
16	A"	704	676	0.77
17	A"	652	627	40.35
18	A"	324	312	6.81

Atom	x (Å)	y (Å)
C1	0.583	-0.556
C2	0.000	0.741
C3	-0.116	-1.698
C4	-0.463	1.863
H5	1.676	-0.590
H6	0.393	-2.662
H7	-1.206	-1.698
H8	-0.885	2.848

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4225	1.3388	2.6362	1.0938	2.1139	2.1226	3.7075
C2	1.4225		2.4421	1.2140	2.1407	3.4257	2.7212	2.2852
C3	1.3388	2.4421		3.5784	2.1072	1.0900	1.0903	4.6108
C4	2.6362	1.2140	3.5784		3.2554	4.6055	3.6380	1.0713
H5	1.0938	2.1407	2.1072	3.2554		2.4367	3.0883	4.2875
H6	2.1139	3.4257	1.0900	4.6055	2.4367		1.8677	5.6562
H7	2.1226	2.7212	1.0903	3.6380	3.0883	1.8677		4.5573
H8	3.7075	2.2852	4.6108	1.0713	4.2875	5.6562	4.5573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.239	C1	C3	H6	120.653
C1	C3	H7	121.469	C2	C1	C3	124.326
C2	C1	H5	115.966	C2	C4	H8	179.235
C3	C1	H5	119.708	H6	C3	H7	117.878

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

using model chemistry: B1B95/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.157
2	C	0.407
3	C	0.038
4	C	-0.389
5	H	0.035
6	H	0.040
7	H	0.033
8	H	-0.006

	x	y	z	Total
	0.065	-0.374	0.000	0.380
CHELPG
AIM
ESP

	x	y	z
x	4.918	-0.819	0.000
y	-0.819	10.782	0.000
z	0.000	0.000	2.606

<r²>	84.237
(<r²>)^1/2	9.178

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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