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	hartrees
Energy at 0K	-191.775150
Energy at 298.15K	-191.778389
Nuclear repulsion energy	102.200150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3693	21.06
2	A'	3506	3347	52.18
3	A'	2993	2857	48.83
4	A'	2263	2161	2.23
5	A'	1511	1443	2.33
6	A'	1459	1393	28.65
7	A'	1250	1194	86.68
8	A'	1108	1058	105.75
9	A'	927	885	10.33
10	A'	679	648	37.38
11	A'	559	533	3.23
12	A'	221	211	6.58
13	A"	3020	2883	43.44
14	A"	1256	1200	0.25
15	A"	1027	980	4.18
16	A"	621	593	48.93
17	A"	337	322	0.03
18	A"	239	228	137.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.651	-0.513	0.000
C2	0.000	0.791	0.000
C3	0.513	1.882	0.000
O4	0.326	-1.534	0.000
H5	-1.305	-0.576	0.883
H6	-1.305	-0.576	-0.883
H7	0.973	2.842	0.000
H8	-0.142	-2.375	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4571	2.6625	1.4128	1.1008	1.1008	3.7275	1.9305
C2	1.4571		1.2055	2.3472	2.0854	2.0854	2.2706	3.1690
C3	2.6625	1.2055		3.4206	3.1814	3.1814	1.0651	4.3069
O4	1.4128	2.3472	3.4206		2.0875	2.0875	4.4237	0.9627
H5	1.1008	2.0854	3.1814	2.0875		1.7668	4.2010	2.3178
H6	1.1008	2.0854	3.1814	2.0875	1.7668		4.2010	2.3178
H7	3.7275	2.2706	1.0651	4.4237	4.2010	4.2010		5.3353
H8	1.9305	3.1690	4.3069	0.9627	2.3178	2.3178	5.3353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.641	C1	O4	H8	107.197
C2	C1	O4	109.730	C2	C1	H5	108.422
C2	C1	H6	108.422	C2	C3	H7	179.595
O4	C1	H5	111.699	O4	C1	H6	111.699
H5	C1	H6	106.735

All results from a given calculation for C₃H₄O (2-Propyn-1-ol)

using model chemistry: B1B95/6-31G**

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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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	-0.073
2	C	0.261
3	C	-0.426
4	O	-0.529
5	H	0.132
6	H	0.132
7	H	0.180
8	H	0.322

	x	y	z	Total
	-1.764	-0.642	0.000	1.877
CHELPG
AIM
ESP

	x	y	z
x	3.875	1.484	0.000
y	1.484	6.962	0.000
z	0.000	0.000	2.906

<r²>	83.869
(<r²>)^1/2	9.158

All results from a given calculation for C3H4O (2-Propyn-1-ol)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₃H₄O (2-Propyn-1-ol)