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	hartrees
Energy at 0K	-234.485881
Energy at 298.15K	-234.494788
Nuclear repulsion energy	206.540368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3002	33.53
2	A	3126	2991	8.71
3	A	3069	2935	29.09
4	A	3052	2920	12.27
5	A	3052	2919	62.10
6	A	3038	2906	21.24
7	A	2371	2268	0.03
8	A	1505	1439	7.29
9	A	1492	1427	0.93
10	A	1478	1414	8.28
11	A	1472	1408	1.41
12	A	1413	1351	2.41
13	A	1411	1349	2.64
14	A	1382	1322	2.25
15	A	1298	1242	8.89
16	A	1179	1128	1.05
17	A	1113	1065	2.74
18	A	1061	1015	0.79
19	A	1044	999	0.75
20	A	903	864	3.79
21	A	775	741	0.24
22	A	487	466	1.83
23	A	335	320	0.36
24	A	276	264	8.15
25	A	101	97	2.21
26	A	3133	2997	58.84
27	A	3125	2990	8.78
28	A	3108	2974	2.63
29	A	3072	2939	6.32
30	A	1498	1433	9.58
31	A	1478	1414	7.72
32	A	1318	1261	0.00
33	A	1251	1197	0.14
34	A	1115	1066	0.17
35	A	1044	998	0.83
36	A	868	831	0.64
37	A	739	707	2.32
38	A	382	366	0.00
39	A	241	231	0.14
40	A	219	209	11.87
41	A	83	79	0.45
42	A	29	28	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.220	-2.822	0.000
C2	-1.725	2.859	0.000
C3	0.927	-0.303	0.000
C4	0.000	0.824	0.000
C5	0.228	-1.668	0.000
C6	-0.786	1.746	0.000
H7	0.707	-3.787	0.000
H8	-2.759	2.502	0.000
H9	1.866	-2.790	0.883
H10	1.866	-2.790	-0.883
H11	-0.425	-1.731	-0.876
H12	-0.425	-1.731	0.876
H13	1.583	-0.233	-0.876
H14	1.583	-0.233	0.876
H15	-1.590	3.489	0.883
H16	-1.590	3.489	-0.883

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3989	2.5363	3.8452	1.5222	4.9891	1.0928	6.6464	1.0945	1.0945	2.1598	2.1598	2.7573	2.7573	6.9648	6.9648
C2	6.3989		4.1263	2.6672	4.9299	1.4561	7.0765	1.0936	6.7517	6.7517	4.8503	4.8503	4.6119	4.6119	1.0936	1.0936
C3	2.5363	4.1263		1.4591	1.5338	2.6702	3.4909	4.6310	2.8016	2.8016	2.1528	2.1528	1.0970	1.0970	4.6360	4.6360
C4	3.8452	2.6672	1.4591		2.5027	1.2111	4.6650	3.2285	4.1625	4.1625	2.7348	2.7348	2.0957	2.0957	3.2263	3.2263
C5	1.5222	4.9299	1.5338	2.5027		3.5612	2.1723	5.1288	2.1734	2.1734	1.0945	1.0945	2.1598	2.1598	5.5389	5.5389
C6	4.9891	1.4561	2.6702	1.2111	3.5612		5.7305	2.1125	5.3281	5.3281	3.6038	3.6038	3.2087	3.2087	2.1132	2.1132
H7	1.0928	7.0765	3.4909	4.6650	2.1723	5.7305		7.1803	1.7654	1.7654	2.5050	2.5050	3.7636	3.7636	7.6807	7.6807
H8	6.6464	1.0936	4.6310	3.2285	5.1288	2.1125	7.1803		7.0832	7.0832	4.9124	4.9124	5.2055	5.2055	1.7664	1.7664
H9	1.0945	6.7517	2.8016	4.1625	2.1734	5.3281	1.7654	7.0832		1.7660	3.0767	2.5239	3.1166	2.5728	7.1675	7.3820
H10	1.0945	6.7517	2.8016	4.1625	2.1734	5.3281	1.7654	7.0832	1.7660		2.5239	3.0767	2.5728	3.1166	7.3820	7.1675
H11	2.1598	4.8503	2.1528	2.7348	1.0945	3.6038	2.5050	4.9124	3.0767	2.5239		1.7529	2.5054	3.0575	5.6307	5.3485
H12	2.1598	4.8503	2.1528	2.7348	1.0945	3.6038	2.5050	4.9124	2.5239	3.0767	1.7529		3.0575	2.5054	5.3485	5.6307
H13	2.7573	4.6119	1.0970	2.0957	2.1598	3.2087	3.7636	5.2055	3.1166	2.5728	2.5054	3.0575		1.7520	5.1979	4.8911
H14	2.7573	4.6119	1.0970	2.0957	2.1598	3.2087	3.7636	5.2055	2.5728	3.1166	3.0575	2.5054	1.7520		4.8911	5.1979
H15	6.9648	1.0936	4.6360	3.2263	5.5389	2.1132	7.6807	1.7664	7.1675	7.3820	5.6307	5.3485	5.1979	4.8911		1.7670
H16	6.9648	1.0936	4.6360	3.2263	5.5389	2.1132	7.6807	1.7664	7.3820	7.1675	5.3485	5.6307	4.8911	5.1979	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.184	C1	C5	H11	110.187
C1	C5	H12	110.187	C2	C6	C4	179.693
C3	C4	C6	178.963	C3	C5	H11	108.843
C3	C5	H12	108.843	C4	C3	C5	113.464
C4	C3	H13	109.324	C4	C3	H14	109.324
C5	C1	H7	111.281	C5	C1	H9	111.267
C5	C1	H10	111.267	C5	C3	H13	109.239
C5	C3	H14	109.239	C6	C2	H8	111.101
C6	C2	H15	111.162	C6	C2	H16	111.162
H7	C1	H9	107.634	H7	C1	H10	107.634
H8	C2	H15	107.734	H8	C2	H16	107.734
H9	C1	H10	107.570	H11	C5	H12	106.413
H13	C3	H14	105.980	H15	C2	H16	107.783

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

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

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	-0.591
2	C	-0.991
3	C	-1.003
4	C	0.687
5	C	-0.156
6	C	0.340
7	H	0.161
8	H	0.184
9	H	0.156
10	H	0.156
11	H	0.166
12	H	0.166
13	H	0.178
14	H	0.178
15	H	0.183
16	H	0.183

	x	y	z	Total
	-0.148	-0.104	0.000	0.182
CHELPG
AIM
ESP

	x	y	z
x	10.477	-3.179	0.000
y	-3.179	13.056	0.000
z	0.000	0.000	7.856

<r²>	293.685
(<r²>)^1/2	17.137

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

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

States and conformations

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