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	hartrees
Energy at 0K	-234.601062
Energy at 298.15K	-234.610023
Nuclear repulsion energy	206.958663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	2987	32.17
2	A	3093	2974	9.01
3	A	3045	2928	29.35
4	A	3030	2914	8.96
5	A	3030	2913	53.41
6	A	3013	2898	18.13
7	A	2362	2271	0.01
8	A	1501	1443	6.98
9	A	1487	1430	0.73
10	A	1472	1415	7.65
11	A	1467	1410	1.65
12	A	1409	1355	2.79
13	A	1407	1353	1.90
14	A	1379	1326	1.41
15	A	1302	1252	8.13
16	A	1173	1128	1.30
17	A	1112	1070	2.23
18	A	1052	1012	0.86
19	A	1047	1007	0.55
20	A	900	865	3.47
21	A	772	742	0.25
22	A	499	480	1.22
23	A	340	327	0.56
24	A	280	269	6.69
25	A	102	98	2.00
26	A	3102	2983	56.14
27	A	3093	2974	9.24
28	A	3076	2957	2.33
29	A	3040	2923	5.55
30	A	1493	1436	7.63
31	A	1471	1415	7.28
32	A	1320	1269	0.01
33	A	1254	1206	0.04
34	A	1117	1074	0.08
35	A	1046	1006	0.66
36	A	871	837	0.58
37	A	740	712	2.99
38	A	402	387	0.00
39	A	241	231	0.05
40	A	218	209	10.01
41	A	84	81	0.38
42	A	20	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.210	-2.823	0.000
C2	-1.712	2.855	0.000
C3	0.923	-0.301	0.000
C4	0.000	0.825	0.000
C5	0.223	-1.665	0.000
C6	-0.778	1.743	0.000
H7	0.692	-3.783	0.000
H8	-2.746	2.502	0.000
H9	1.855	-2.795	0.881
H10	1.855	-2.795	-0.881
H11	-0.430	-1.726	-0.874
H12	-0.430	-1.726	0.874
H13	1.579	-0.230	-0.875
H14	1.579	-0.230	0.875
H15	-1.576	3.485	0.882
H16	-1.576	3.485	-0.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3857	2.5383	3.8433	1.5213	4.9793	1.0913	6.6333	1.0929	1.0929	2.1575	2.1575	2.7608	2.7608	6.9515	6.9515
C2	6.3857		4.1115	2.6557	4.9170	1.4527	7.0607	1.0925	6.7400	6.7400	4.8371	4.8371	4.5956	4.5956	1.0925	1.0925
C3	2.5383	4.1115		1.4559	1.5332	2.6588	3.4904	4.6170	2.8048	2.8048	2.1508	2.1508	1.0958	1.0958	4.6209	4.6209
C4	3.8433	2.6557	1.4559		2.5000	1.2030	4.6603	3.2174	4.1622	4.1622	2.7309	2.7309	2.0913	2.0913	3.2149	3.2149
C5	1.5213	4.9170	1.5332	2.5000		3.5514	2.1699	5.1164	2.1721	2.1721	1.0928	1.0928	2.1592	2.1592	5.5257	5.5257
C6	4.9793	1.4527	2.6588	1.2030	3.5514		5.7182	2.1091	5.3198	5.3198	3.5940	3.5940	3.1962	3.1962	2.1096	2.1096
H7	1.0913	7.0607	3.4904	4.6603	2.1699	5.7182		7.1643	1.7627	1.7627	2.5011	2.5011	3.7652	3.7652	7.6648	7.6648
H8	6.6333	1.0925	4.6170	3.2174	5.1164	2.1091	7.1643		7.0714	7.0714	4.8996	4.8996	5.1903	5.1903	1.7646	1.7646
H9	1.0929	6.7400	2.8048	4.1622	2.1721	5.3198	1.7627	7.0714		1.7629	3.0734	2.5226	3.1203	2.5793	7.1558	7.3700
H10	1.0929	6.7400	2.8048	4.1622	2.1721	5.3198	1.7627	7.0714	1.7629		2.5226	3.0734	2.5793	3.1203	7.3700	7.1558
H11	2.1575	4.8371	2.1508	2.7309	1.0928	3.5940	2.5011	4.8996	3.0734	2.5226		1.7486	2.5047	3.0549	5.6172	5.3354
H12	2.1575	4.8371	2.1508	2.7309	1.0928	3.5940	2.5011	4.8996	2.5226	3.0734	1.7486		3.0549	2.5047	5.3354	5.6172
H13	2.7608	4.5956	1.0958	2.0913	2.1592	3.1962	3.7652	5.1903	3.1203	2.5793	2.5047	3.0549		1.7492	5.1812	4.8741
H14	2.7608	4.5956	1.0958	2.0913	2.1592	3.1962	3.7652	5.1903	2.5793	3.1203	3.0549	2.5047	1.7492		4.8741	5.1812
H15	6.9515	1.0925	4.6209	3.2149	5.5257	2.1096	7.6648	1.7646	7.1558	7.3700	5.6172	5.3354	5.1812	4.8741		1.7649
H16	6.9515	1.0925	4.6209	3.2149	5.5257	2.1096	7.6648	1.7646	7.3700	7.1558	5.3354	5.6172	4.8741	5.1812	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.402	C1	C5	H11	110.168
C1	C5	H12	110.168	C2	C6	C4	179.688
C3	C4	C6	179.034	C3	C5	H11	108.818
C3	C5	H12	108.818	C4	C3	C5	113.492
C4	C3	H13	109.275	C4	C3	H14	109.275
C5	C1	H7	111.245	C5	C1	H9	111.324
C5	C1	H10	111.324	C5	C3	H13	109.304
C5	C3	H14	109.304	C6	C2	H8	111.134
C6	C2	H15	111.172	C6	C2	H16	111.172
H7	C1	H9	107.617	H7	C1	H10	107.617
H8	C2	H15	107.724	H8	C2	H16	107.724
H9	C1	H10	107.520	H11	C5	H12	106.265
H13	C3	H14	105.913	H15	C2	H16	107.747

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.288
2	C	-0.306
3	C	-0.214
4	C	-0.043
5	C	-0.136
6	C	0.020
7	H	0.096
8	H	0.109
9	H	0.086
10	H	0.086
11	H	0.091
12	H	0.091
13	H	0.096
14	H	0.096
15	H	0.108
16	H	0.108

	x	y	z	Total
	-0.133	-0.090	0.000	0.161
CHELPG
AIM
ESP

<r²>	292.384
(<r²>)^1/2	17.099

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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