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	hartrees
Energy at 0K	-233.047262
Energy at 298.15K	-233.057194
HF Energy	-233.047262
Nuclear repulsion energy	211.407104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3293	74.92
2	A'	3223	2928	62.81
3	A'	3182	2892	50.13
4	A'	3173	2883	18.05
5	A'	3160	2871	20.96
6	A'	3152	2864	35.82
7	A'	2388	2170	6.63
8	A'	1633	1483	6.45
9	A'	1620	1472	0.54
10	A'	1612	1464	1.34
11	A'	1604	1457	1.99
12	A'	1543	1402	1.25
13	A'	1536	1395	2.52
14	A'	1481	1346	1.93
15	A'	1387	1261	6.45
16	A'	1213	1102	2.30
17	A'	1122	1020	0.14
18	A'	1082	983	0.72
19	A'	999	908	0.74
20	A'	955	868	3.52
21	A'	817	742	52.42
22	A'	567	515	15.13
23	A'	407	369	0.23
24	A'	301	274	2.33
25	A'	134	122	0.07
26	A"	3229	2934	130.87
27	A"	3217	2923	7.82
28	A"	3198	2906	0.65
29	A"	3173	2883	7.18
30	A"	1617	1469	6.67
31	A"	1439	1307	0.09
32	A"	1423	1293	0.44
33	A"	1347	1224	0.03
34	A"	1233	1120	0.32
35	A"	1009	916	0.05
36	A"	854	776	0.00
37	A"	808	734	57.93
38	A"	786	714	0.37
39	A"	397	361	12.56
40	A"	259	236	0.04
41	A"	119	108	0.00
42	A"	94	86	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.329	2.582	0.000
H2	2.325	3.017	0.000
H3	0.799	2.941	0.872
H4	0.799	2.941	-0.872
C5	1.396	1.052	0.000
H6	1.936	0.715	0.880
H7	1.936	0.715	-0.880
C8	0.000	0.414	0.000
H9	-0.544	0.747	0.879
H10	-0.544	0.747	-0.879
C11	0.061	-1.128	0.000
H12	0.605	-1.455	0.887
H13	0.605	-1.455	-0.887
C14	-2.321	-2.224	0.000
H15	-3.266	-2.638	0.000
C16	-1.240	-1.742	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0861	1.0816	1.0816	1.5313	2.1517	2.1517	2.5437	2.7661	2.7661	3.9215	4.1963	4.1963	6.0355	6.9544	5.0303
H2	1.0861		1.7591	1.7591	2.1733	2.4951	2.4951	3.4903	3.7624	3.7624	4.7234	4.8725	4.8725	7.0037	7.9517	5.9463
H3	1.0816	1.7591		1.7430	2.1636	2.4995	3.0523	2.7898	2.5720	3.1113	4.2262	4.3996	4.7381	6.0963	6.9568	5.1812
H4	1.0816	1.7591	1.7430		2.1636	3.0523	2.4995	2.7898	3.1113	2.5720	4.2262	4.7381	4.3996	6.0963	6.9568	5.1812
C5	1.5313	2.1733	2.1636	2.1636		1.0867	1.0867	1.5349	2.1512	2.1512	2.5569	2.7745	2.7745	4.9547	5.9452	3.8415
H6	2.1517	2.4951	2.4995	3.0523	1.0867		1.7606	2.1482	2.4800	3.0408	2.7731	2.5454	3.0989	5.2475	6.2509	4.1111
H7	2.1517	2.4951	3.0523	2.4995	1.0867	1.7606		2.1482	3.0408	2.4800	2.7731	3.0989	2.5454	5.2475	6.2509	4.1111
C8	2.5437	3.4903	2.7898	2.7898	1.5349	2.1482	2.1482		1.0861	1.0861	1.5431	2.1550	2.1550	3.5134	4.4694	2.4870
H9	2.7661	3.7624	2.5720	3.1113	2.1512	2.4800	3.0408	1.0861		1.7586	2.1573	2.4831	3.0473	3.5717	4.4314	2.7300
H10	2.7661	3.7624	3.1113	2.5720	2.1512	3.0408	2.4800	1.0861	1.7586		2.1573	3.0473	2.4831	3.5717	4.4314	2.7300
C11	3.9215	4.7234	4.2262	4.2262	2.5569	2.7731	2.7731	1.5431	2.1573	2.1573		1.0909	1.0909	2.6217	3.6527	1.4383
H12	4.1963	4.8725	4.3996	4.7381	2.7745	2.5454	3.0989	2.1550	2.4831	3.0473	1.0909		1.7744	3.1530	4.1436	2.0675
H13	4.1963	4.8725	4.7381	4.3996	2.7745	3.0989	2.5454	2.1550	3.0473	2.4831	1.0909	1.7744		3.1530	4.1436	2.0675
C14	6.0355	7.0037	6.0963	6.0963	4.9547	5.2475	5.2475	3.5134	3.5717	3.5717	2.6217	3.1530	3.1530		1.0312	1.1835
H15	6.9544	7.9517	6.9568	6.9568	5.9452	6.2509	6.2509	4.4694	4.4314	4.4314	3.6527	4.1436	4.1436	1.0312		2.2146
C16	5.0303	5.9463	5.1812	5.1812	3.8415	4.1111	4.1111	2.4870	2.7300	2.7300	1.4383	2.0675	2.0675	1.1835	2.2146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.373	C1	C5	H7	109.373
C1	C5	C8	112.117	H2	C1	H3	108.488
H2	C1	H4	108.488	H2	C1	C5	111.126
H3	C1	H4	107.373	H3	C1	C5	110.624
H4	C1	C5	110.624	C5	C8	H9	109.118
C5	C8	H10	109.118	C5	C8	C11	112.341
H6	C5	H7	108.202	H6	C5	C8	108.847
H7	C5	C8	108.847	C8	C11	H12	108.576
C8	C11	H13	108.576	C8	C11	C16	113.013
H9	C8	H10	108.108	H9	C8	C11	109.033
H10	C8	C11	109.033	C11	C16	C14	178.756
H12	C11	H13	108.829	H12	C11	C16	108.886
H13	C11	C16	108.886	H15	C14	C16	179.643

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: HF/TZVP

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	-0.264
2	H	0.092
3	H	0.075
4	H	0.075
5	C	-0.080
6	H	0.062
7	H	0.062
8	C	-0.123
9	H	0.074
10	H	0.074
11	C	-0.193
12	H	0.106
13	H	0.106
14	C	-0.125
15	H	0.172
16	C	-0.114

	x	y	z	Total
	0.723	0.550	0.000	0.908
CHELPG
AIM
ESP

	x	y	z
x	10.938	2.228	0.000
y	2.228	9.935	0.000
z	0.000	0.000	7.518

<r²>	265.084
(<r²>)^1/2	16.281

All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)