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	hartrees
Energy at 0K	-234.346649
Energy at 298.15K	-234.355591
HF Energy	-234.346649
Nuclear repulsion energy	206.425978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	2999	32.34
2	A'	3130	2989	8.07
3	A'	3069	2930	30.11
4	A'	3055	2917	30.97
5	A'	3052	2914	40.68
6	A'	3038	2901	19.55
7	A'	2376	2268	0.02
8	A'	1507	1439	8.04
9	A'	1494	1427	1.04
10	A'	1480	1414	8.69
11	A'	1475	1408	1.44
12	A'	1418	1354	3.10
13	A'	1415	1351	2.12
14	A'	1389	1326	2.55
15	A'	1304	1246	7.39
16	A'	1184	1130	0.94
17	A'	1120	1069	2.96
18	A'	1066	1018	0.80
19	A'	1048	1001	0.81
20	A'	908	867	4.01
21	A'	779	744	0.25
22	A'	491	469	1.85
23	A'	341	325	0.27
24	A'	279	267	8.41
25	A'	102	97	2.33
26	A"	3134	2992	57.26
27	A"	3130	2989	8.12
28	A"	3109	2968	2.45
29	A"	3073	2935	5.58
30	A"	1502	1434	9.97
31	A"	1480	1413	8.10
32	A"	1324	1264	0.00
33	A"	1257	1200	0.10
34	A"	1120	1069	0.19
35	A"	1048	1000	0.89
36	A"	873	833	0.69
37	A"	744	710	2.53
38	A"	383	366	0.00
39	A"	246	235	0.19
40	A"	220	210	12.16
41	A"	84	80	0.49
42	A"	27	26	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.230	-2.820	0.000
C2	-1.744	2.849	0.000
C3	0.936	-0.298	0.000
C4	0.000	0.826	0.000
C5	0.236	-1.663	0.000
C6	-0.793	1.742	0.000
H7	0.711	-3.784	0.000
H8	-2.774	2.479	0.000
H9	1.875	-2.789	0.884
H10	1.875	-2.789	-0.884
H11	-0.417	-1.727	-0.877
H12	-0.417	-1.727	0.877
H13	1.588	-0.223	-0.879
H14	1.588	-0.223	0.879
H15	-1.612	3.480	0.884
H16	-1.612	3.480	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4017	2.5388	3.8477	1.5248	4.9905	1.0942	6.6408	1.0951	1.0951	2.1623	2.1623	2.7650	2.7650	6.9674	6.9674
C2	6.4017		4.1340	2.6711	4.9276	1.4594	7.0728	1.0944	6.7576	6.7576	4.8447	4.8447	4.6167	4.6167	1.0939	1.0939
C3	2.5388	4.1340		1.4630	1.5338	2.6747	3.4928	4.6341	2.8045	2.8045	2.1546	2.1546	1.0966	1.0966	4.6423	4.6423
C4	3.8477	2.6711	1.4630		2.5001	1.2117	4.6643	3.2287	4.1669	4.1669	2.7314	2.7314	2.0963	2.0963	3.2286	3.2286
C5	1.5248	4.9276	1.5338	2.5001		3.5575	2.1733	5.1198	2.1759	2.1759	1.0957	1.0957	2.1617	2.1617	5.5360	5.5360
C6	4.9905	1.4594	2.6747	1.2117	3.5575		5.7272	2.1133	5.3320	5.3320	3.5981	3.5981	3.2099	3.2099	2.1147	2.1147
H7	1.0942	7.0728	3.4928	4.6643	2.1733	5.7272		7.1668	1.7681	1.7681	2.5047	2.5047	3.7710	3.7710	7.6773	7.6773
H8	6.6408	1.0944	4.6341	3.2287	5.1198	2.1133	7.1668		7.0808	7.0808	4.8999	4.8999	5.2054	5.2054	1.7700	1.7700
H9	1.0951	6.7576	2.8045	4.1669	2.1759	5.3320	1.7681	7.0808		1.7677	3.0796	2.5263	3.1259	2.5817	7.1733	7.3880
H10	1.0951	6.7576	2.8045	4.1669	2.1759	5.3320	1.7681	7.0808	1.7677		2.5263	3.0796	2.5817	3.1259	7.3880	7.1733
H11	2.1623	4.8447	2.1546	2.7314	1.0957	3.5981	2.5047	4.8999	3.0796	2.5263		1.7545	2.5066	3.0604	5.6250	5.3421
H12	2.1623	4.8447	2.1546	2.7314	1.0957	3.5981	2.5047	4.8999	2.5263	3.0796	1.7545		3.0604	2.5066	5.3421	5.6250
H13	2.7650	4.6167	1.0966	2.0963	2.1617	3.2099	3.7710	5.2054	3.1259	2.5817	2.5066	3.0604		1.7572	5.2020	4.8943
H14	2.7650	4.6167	1.0966	2.0963	2.1617	3.2099	3.7710	5.2054	2.5817	3.1259	3.0604	2.5066	1.7572		4.8943	5.2020
H15	6.9674	1.0939	4.6423	3.2286	5.5360	2.1147	7.6773	1.7700	7.1733	7.3880	5.6250	5.3421	5.2020	4.8943		1.7683
H16	6.9674	1.0939	4.6423	3.2286	5.5360	2.1147	7.6773	1.7700	7.3880	7.1733	5.3421	5.6250	4.8943	5.2020	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.206	C1	C5	H11	110.130
C1	C5	H12	110.130	C2	C6	C4	179.809
C3	C4	C6	178.928	C3	C5	H11	108.909
C3	C5	H12	108.909	C4	C3	C5	113.056
C4	C3	H13	109.131	C4	C3	H14	109.131
C5	C1	H7	111.094	C5	C1	H9	111.246
C5	C1	H10	111.246	C5	C3	H13	109.412
C5	C3	H14	109.412	C6	C2	H8	110.877
C6	C2	H15	111.024	C6	C2	H16	111.024
H7	C1	H9	107.725	H7	C1	H10	107.725
H8	C2	H15	107.967	H8	C2	H16	107.967
H9	C1	H10	107.632	H11	C5	H12	106.374
H13	C3	H14	106.486	H15	C2	H16	107.845

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

using model chemistry: HSEh1PBE/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	-0.609
2	C	-1.038
3	C	-1.015
4	C	0.673
5	C	-0.172
6	C	0.370
7	H	0.169
8	H	0.192
9	H	0.164
10	H	0.164
11	H	0.173
12	H	0.173
13	H	0.186
14	H	0.186
15	H	0.192
16	H	0.192

	x	y	z	Total
	-0.149	-0.096	0.000	0.177
CHELPG
AIM
ESP

	x	y	z
x	10.473	-3.153	0.000
y	-3.153	13.021	0.000
z	0.000	0.000	7.868

<r²>	293.903
(<r²>)^1/2	17.144

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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