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	hartrees
Energy at 0K	-234.604387
Energy at 298.15K
HF Energy	-234.604387
Nuclear repulsion energy	206.957765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2995	34.01
2	A'	3133	2992	9.25
3	A'	3069	2931	31.69
4	A'	3062	2924	29.53
5	A'	3049	2912	43.35
6	A'	3047	2910	5.17
7	A'	2399	2291	0.03
8	A'	1509	1441	8.27
9	A'	1496	1429	1.25
10	A'	1482	1415	9.11
11	A'	1479	1412	1.79
12	A'	1429	1364	2.86
13	A'	1416	1352	1.26
14	A'	1401	1338	2.58
15	A'	1318	1259	6.25
16	A'	1173	1120	0.26
17	A'	1127	1077	2.43
18	A'	1059	1011	0.86
19	A'	1057	1009	0.43
20	A'	912	871	3.65
21	A'	776	741	0.19
22	A'	509	486	1.32
23	A'	348	332	0.34
24	A'	283	270	8.03
25	A'	98	93	2.39
26	A"	3134	2993	9.65
27	A"	3126	2986	63.80
28	A"	3104	2964	0.25
29	A"	3080	2941	4.31
30	A"	1507	1439	9.04
31	A"	1485	1418	8.26
32	A"	1335	1275	0.02
33	A"	1267	1210	0.06
34	A"	1128	1077	0.08
35	A"	1051	1004	0.44
36	A"	880	840	0.61
37	A"	742	708	2.31
38	A"	407	389	0.01
39	A"	230	219	1.31
40	A"	204	195	10.30
41	A"	43	41	0.46
42	A"	125i	120i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.269	-2.789	0.000
C2	-1.802	2.788	0.000
C3	0.947	-0.272	0.000
C4	0.000	0.839	0.000
C5	0.262	-1.646	0.000
C6	-0.811	1.719	0.000
H7	0.767	-3.758	0.000
H8	-2.814	2.379	0.000
H9	1.914	-2.748	0.880
H10	1.914	-2.748	-0.880
H11	-0.389	-1.715	-0.873
H12	-0.389	-1.715	0.873
H13	1.597	-0.189	-0.875
H14	1.597	-0.189	0.875
H15	-1.694	3.422	0.881
H16	-1.694	3.422	-0.881

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3666	2.5378	3.8441	1.5237	4.9655	1.0910	6.5867	1.0914	1.0914	2.1597	2.1597	2.7631	2.7631	6.9381	6.9381
C2	6.3666		4.1127	2.6538	4.8903	1.4568	7.0314	1.0918	6.7253	6.7253	4.7998	4.7998	4.6013	4.6013	1.0906	1.0906
C3	2.5378	4.1127		1.4597	1.5346	2.6562	3.4903	4.6010	2.8005	2.8005	2.1515	2.1515	1.0930	1.0930	4.6254	4.6254
C4	3.8441	2.6538	1.4597		2.4987	1.1970	4.6604	3.2078	4.1603	4.1603	2.7276	2.7276	2.0906	2.0906	3.2119	3.2119
C5	1.5237	4.8903	1.5346	2.4987		3.5321	2.1715	5.0658	2.1721	2.1721	1.0914	1.0914	2.1606	2.1606	5.5032	5.5032
C6	4.9655	1.4568	2.6562	1.1970	3.5321		5.6998	2.1085	5.3068	5.3068	3.5691	3.5691	3.1944	3.1944	2.1105	2.1105
H7	1.0910	7.0314	3.4903	4.6604	2.1715	5.6998		7.1051	1.7631	1.7631	2.5037	2.5037	3.7671	3.7671	7.6407	7.6407
H8	6.5867	1.0918	4.6010	3.2078	5.0658	2.1085	7.1051		7.0299	7.0299	4.8384	4.8384	5.1780	5.1780	1.7656	1.7656
H9	1.0914	6.7253	2.8005	4.1603	2.1721	5.3068	1.7631	7.0299		1.7594	3.0728	2.5238	3.1195	2.5793	7.1480	7.3615
H10	1.0914	6.7253	2.8005	4.1603	2.1721	5.3068	1.7631	7.0299	1.7594		2.5238	3.0728	2.5793	3.1195	7.3615	7.1480
H11	2.1597	4.7998	2.1515	2.7276	1.0914	3.5691	2.5037	4.8384	3.0728	2.5238		1.7466	2.5044	3.0541	5.5834	5.3008
H12	2.1597	4.7998	2.1515	2.7276	1.0914	3.5691	2.5037	4.8384	2.5238	3.0728	1.7466		3.0541	2.5044	5.3008	5.5834
H13	2.7631	4.6013	1.0930	2.0906	2.1606	3.1944	3.7671	5.1780	3.1195	2.5793	2.5044	3.0541		1.7495	5.1911	4.8853
H14	2.7631	4.6013	1.0930	2.0906	2.1606	3.1944	3.7671	5.1780	2.5793	3.1195	3.0541	2.5044	1.7495		4.8853	5.1911
H15	6.9381	1.0906	4.6254	3.2119	5.5032	2.1105	7.6407	1.7656	7.1480	7.3615	5.5834	5.3008	5.1911	4.8853		1.7613
H16	6.9381	1.0906	4.6254	3.2119	5.5032	2.1105	7.6407	1.7656	7.3615	7.1480	5.3008	5.5834	4.8853	5.1911	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.156	C1	C5	H11	110.254
C1	C5	H12	110.254	C2	C6	C4	179.854
C3	C4	C6	177.746	C3	C5	H11	108.853
C3	C5	H12	108.853	C4	C3	C5	113.101
C4	C3	H13	109.125	C4	C3	H14	109.125
C5	C1	H7	111.214	C5	C1	H9	111.243
C5	C1	H10	111.243	C5	C3	H13	109.472
C5	C3	H14	109.472	C6	C2	H8	110.837
C6	C2	H15	111.073	C6	C2	H16	111.073
H7	C1	H9	107.771	H7	C1	H10	107.771
H8	C2	H15	108.007	H8	C2	H16	108.007
H9	C1	H10	107.417	H11	C5	H12	106.284
H13	C3	H14	106.319	H15	C2	H16	107.703

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: wB97X-D/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	-0.356
2	C	-0.540
3	C	-0.354
4	C	0.114
5	C	-0.204
6	C	0.014
7	H	0.131
8	H	0.150
9	H	0.112
10	H	0.112
11	H	0.121
12	H	0.121
13	H	0.139
14	H	0.139
15	H	0.150
16	H	0.150

	x	y	z	Total
	-0.158	-0.102	0.000	0.188
CHELPG
AIM
ESP

	x	y	z
x	10.386	-2.963	0.000
y	-2.963	12.636	0.000
z	0.000	0.000	7.953

<r²>	291.922
(<r²>)^1/2	17.086

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)