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	hartrees
Energy at 0K	-155.909017
Energy at 298.15K	-155.913946
HF Energy	-155.909017
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3324	51.70
2	A	3174	3010	26.61
3	A	3168	3005	29.12
4	A	3112	2952	8.70
5	A	3086	2927	27.02
6	A	3074	2915	19.67
7	A	2271	2154	2.52
8	A	1533	1454	3.76
9	A	1527	1448	6.56
10	A	1505	1427	2.96
11	A	1439	1364	1.84
12	A	1372	1302	10.27
13	A	1303	1236	0.12
14	A	1122	1064	0.40
15	A	1108	1051	4.21
16	A	1045	992	0.37
17	A	863	818	0.00
18	A	786	745	1.85
19	A	634	601	49.36
20	A	621	589	51.93
21	A	530	503	5.70
22	A	364	346	5.02
23	A	201	190	0.89
24	A	196	186	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.661	-1.859	0.000
C2	0.000	-0.850	0.000
C3	0.754	0.407	0.000
C4	-0.159	1.641	0.000
H5	-1.259	-2.743	0.000
H6	1.410	0.431	0.879
H7	1.410	0.431	-0.879
H8	0.442	2.556	0.000
H9	-0.802	1.647	-0.885
H10	-0.802	1.647	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2063	2.6721	3.5362	1.0673	3.2102	3.2102	4.5509	3.6190	3.6190
C2	1.2063		1.4664	2.4965	2.2735	2.0979	2.0979	3.4348	2.7683	2.7683
C3	2.6721	1.4664		1.5346	3.7389	1.0971	1.0971	2.1709	2.1771	2.1771
C4	3.5362	2.4965	1.5346		4.5204	2.1677	2.1677	1.0946	1.0939	1.0939
H5	1.0673	2.2735	3.7389	4.5204		4.2391	4.2391	5.5656	4.5020	4.5020
H6	3.2102	2.0979	1.0971	2.1677	4.2391		1.7580	2.4952	3.0795	2.5241
H7	3.2102	2.0979	1.0971	2.1677	4.2391	1.7580		2.4952	2.5241	3.0795
H8	4.5509	3.4348	2.1709	1.0946	5.5656	2.4952	2.4952		1.7767	1.7767
H9	3.6190	2.7683	2.1771	1.0939	4.5020	3.0795	2.5241	1.7767		1.7701
H10	3.6190	2.7683	2.1771	1.0939	4.5020	2.5241	3.0795	1.7767	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.694	C2	C1	H5	179.172
C2	C3	C4	112.569	C2	C3	H6	108.997
C2	C3	H7	108.997	C3	C4	H8	110.194
C3	C4	H9	110.727	C3	C4	H10	110.727
C4	C3	H6	109.798	C4	C3	H7	109.798
H6	C3	H7	106.491	H8	C4	H9	108.553
H8	C4	H10	108.553	H9	C4	H10	108.012

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)

using model chemistry: wB97X-D/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	-0.522
2	C	0.286
3	C	-0.421
4	C	-0.494
5	H	0.232
6	H	0.195
7	H	0.195
8	H	0.169
9	H	0.180
10	H	0.180

	x	y	z	Total
	0.681	-0.135	0.001	0.694
CHELPG
AIM
ESP

	x	y	z
x	8.084	-1.020	0.000
y	-1.020	4.604	-0.000
z	0.000	-0.000	4.068

<r²>	93.461
(<r²>)^1/2	9.668

All results from a given calculation for CHCCH2CH3 (1-Butyne)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)