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	hartrees
Energy at 0K	-234.266432
Energy at 298.15K	-234.275169
Nuclear repulsion energy	205.145547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3017	31.69
2	A	3031	2988	12.54
3	A	2989	2947	30.79
4	A	2979	2936	24.72
5	A	2966	2924	43.33
6	A	2944	2902	28.20
7	A	2304	2272	0.02
8	A	1489	1468	4.64
9	A	1474	1452	0.59
10	A	1461	1440	6.37
11	A	1453	1433	1.18
12	A	1393	1373	6.77
13	A	1392	1372	0.72
14	A	1352	1333	2.29
15	A	1275	1257	14.99
16	A	1167	1150	1.23
17	A	1089	1073	3.79
18	A	1036	1021	0.78
19	A	1028	1014	1.89
20	A	882	870	3.59
21	A	761	750	0.28
22	A	464	458	1.47
23	A	326	321	0.12
24	A	267	263	5.36
25	A	98	97	1.41
26	A	3054	3010	55.75
27	A	3030	2987	12.67
28	A	3025	2982	5.47
29	A	2973	2931	11.17
30	A	1482	1461	7.61
31	A	1460	1439	5.98
32	A	1295	1276	0.03
33	A	1231	1213	0.17
34	A	1097	1081	0.92
35	A	1028	1013	2.12
36	A	854	842	0.62
37	A	730	720	3.70
38	A	347	342	0.00
39	A	244	240	0.04
40	A	216	213	7.72
41	A	83	82	0.32
42	A	25	25	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.243	-2.832	0.000
C2	-1.755	2.858	0.000
C3	0.937	-0.294	0.000
C4	0.000	0.830	0.000
C5	0.240	-1.674	0.000
C6	-0.802	1.752	0.000
H7	0.728	-3.808	0.000
H8	-2.799	2.493	0.000
H9	1.896	-2.798	0.891
H10	1.896	-2.798	-0.891
H11	-0.419	-1.740	-0.884
H12	-0.419	-1.740	0.884
H13	1.604	-0.226	-0.883
H14	1.604	-0.226	0.883
H15	-1.632	3.501	0.891
H16	-1.632	3.501	-0.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4313	2.5567	3.8675	1.5315	5.0194	1.1032	6.6854	1.1049	1.1049	2.1768	2.1768	2.7746	2.7746	7.0114	7.0114
C2	6.4313		4.1445	2.6816	4.9519	1.4597	7.1129	1.1054	6.7901	6.7901	4.8683	4.8683	4.6450	4.6450	1.1054	1.1054
C3	2.5567	4.1445		1.4631	1.5463	2.6848	3.5202	4.6606	2.8256	2.8256	2.1705	2.1705	1.1089	1.1089	4.6676	4.6676
C4	3.8675	2.6816	1.4631		2.5162	1.2219	4.6948	3.2557	4.1893	4.1893	2.7499	2.7499	2.1141	2.1141	3.2537	3.2537
C5	1.5315	4.9519	1.5463	2.5162		3.5813	2.1884	5.1581	2.1899	2.1899	1.1051	1.1051	2.1760	2.1760	5.5749	5.5749
C6	5.0194	1.4597	2.6848	1.2219	3.5813		5.7663	2.1298	5.3639	5.3639	3.6219	3.6219	3.2379	3.2379	2.1306	2.1306
H7	1.1032	7.1129	3.5202	4.6948	2.1884	5.7663		7.2209	1.7823	1.7823	2.5250	2.5250	3.7909	3.7909	7.7314	7.7314
H8	6.6854	1.1054	4.6606	3.2557	5.1581	2.1298	7.2209		7.1293	7.1293	4.9357	4.9357	5.2500	5.2500	1.7805	1.7805
H9	1.1049	6.7901	2.8256	4.1893	2.1899	5.3639	1.7823	7.1293		1.7819	3.1032	2.5453	3.1374	2.5877	7.2189	7.4355
H10	1.1049	6.7901	2.8256	4.1893	2.1899	5.3639	1.7823	7.1293	1.7819		2.5453	3.1032	2.5877	3.1374	7.4355	7.2189
H11	2.1768	4.8683	2.1705	2.7499	1.1051	3.6219	2.5250	4.9357	3.1032	2.5453		1.7684	2.5264	3.0832	5.6639	5.3787
H12	2.1768	4.8683	2.1705	2.7499	1.1051	3.6219	2.5250	4.9357	2.5453	3.1032	1.7684		3.0832	2.5264	5.3787	5.6639
H13	2.7746	4.6450	1.1089	2.1141	2.1760	3.2379	3.7909	5.2500	3.1374	2.5877	2.5264	3.0832		1.7661	5.2448	4.9358
H14	2.7746	4.6450	1.1089	2.1141	2.1760	3.2379	3.7909	5.2500	2.5877	3.1374	3.0832	2.5264	1.7661		4.9358	5.2448
H15	7.0114	1.1054	4.6676	3.2537	5.5749	2.1306	7.7314	1.7805	7.2189	7.4355	5.6639	5.3787	5.2448	4.9358		1.7810
H16	7.0114	1.1054	4.6676	3.2537	5.5749	2.1306	7.7314	1.7805	7.4355	7.2189	5.3787	5.6639	4.9358	5.2448	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.344	C1	C5	H11	110.255
C1	C5	H12	110.255	C2	C6	C4	179.709
C3	C4	C6	178.755	C3	C5	H11	108.753
C3	C5	H12	108.753	C4	C3	C5	113.438
C4	C3	H13	109.799	C4	C3	H14	109.799
C5	C1	H7	111.286	C5	C1	H9	111.300
C5	C1	H10	111.300	C5	C3	H13	108.968
C5	C3	H14	108.968	C6	C2	H8	111.510
C6	C2	H15	111.577	C6	C2	H16	111.577
H7	C1	H9	107.639	H7	C1	H10	107.639
H8	C2	H15	107.294	H8	C2	H16	107.294
H9	C1	H10	107.485	H11	C5	H12	106.277
H13	C3	H14	105.564	H15	C2	H16	107.340

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

using model chemistry: PBEPBE/6-31G*

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	-0.483
2	C	-0.633
3	C	-0.444
4	C	0.122
5	C	-0.280
6	C	0.003
7	H	0.162
8	H	0.190
9	H	0.157
10	H	0.157
11	H	0.161
12	H	0.161
13	H	0.174
14	H	0.174
15	H	0.190
16	H	0.190

	x	y	z	Total
	-0.126	-0.087	0.000	0.153
CHELPG
AIM
ESP

	x	y	z
x	9.648	-3.434	0.000
y	-3.434	12.396	0.000
z	0.000	0.000	6.972

<r²>	296.473
(<r²>)^1/2	17.218

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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