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	hartrees
Energy at 0K	-234.446251
Energy at 298.15K
HF Energy	-234.446251
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3003	44.13
2	A'	3034	2975	19.73
3	A'	2997	2938	35.96
4	A'	2984	2926	34.97
5	A'	2972	2914	54.83
6	A'	2954	2896	34.63
7	A'	2312	2266	0.04
8	A'	1509	1480	3.13
9	A'	1493	1464	0.32
10	A'	1481	1452	5.24
11	A'	1475	1446	1.38
12	A'	1413	1385	9.40
13	A'	1412	1384	0.33
14	A'	1370	1344	2.06
15	A'	1294	1269	19.77
16	A'	1159	1137	0.20
17	A'	1097	1076	3.06
18	A'	1044	1024	1.22
19	A'	1027	1006	1.03
20	A'	883	865	2.85
21	A'	758	743	0.17
22	A'	465	456	1.47
23	A'	329	323	0.04
24	A'	264	259	5.12
25	A'	94	92	1.37
26	A"	3059	2999	78.86
27	A"	3035	2976	19.73
28	A"	3031	2972	4.34
29	A"	2983	2925	14.54
30	A"	1503	1473	6.20
31	A"	1480	1451	4.85
32	A"	1313	1287	0.01
33	A"	1249	1225	0.17
34	A"	1114	1092	0.56
35	A"	1044	1023	1.46
36	A"	867	850	0.52
37	A"	738	724	2.86
38	A"	340	333	0.00
39	A"	245	240	0.07
40	A"	211	207	7.37
41	A"	72	71	0.30
42	A"	30i	30i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.274	-2.814	0.000
C2	-1.801	2.822	0.000
C3	0.951	-0.277	0.000
C4	0.000	0.837	0.000
C5	0.262	-1.662	0.000
C6	-0.824	1.734	0.000
H7	0.766	-3.789	0.000
H8	-2.833	2.435	0.000
H9	1.923	-2.772	0.889
H10	1.923	-2.772	-0.889
H11	-0.394	-1.731	-0.882
H12	-0.394	-1.731	0.882
H13	1.613	-0.205	-0.881
H14	1.613	-0.205	0.881
H15	-1.690	3.464	0.888
H16	-1.690	3.464	-0.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4198	2.5569	3.8663	1.5330	5.0081	1.0998	6.6639	1.1012	1.1012	2.1752	2.1752	2.7746	2.7746	6.9984	6.9984
C2	6.4198		4.1448	2.6806	4.9357	1.4624	7.0921	1.1018	6.7790	6.7790	4.8459	4.8459	4.6471	4.6471	1.1017	1.1017
C3	2.5569	4.1448		1.4646	1.5470	2.6824	3.5170	4.6552	2.8214	2.8214	2.1677	2.1677	1.1045	1.1045	4.6644	4.6644
C4	3.8663	2.6806	1.4646		2.5126	1.2182	4.6891	3.2525	4.1849	4.1849	2.7431	2.7431	2.1126	2.1126	3.2474	3.2474
C5	1.5330	4.9357	1.5470	2.5126		3.5654	2.1861	5.1341	2.1867	2.1867	1.1010	1.1010	2.1741	2.1741	5.5562	5.5562
C6	5.0081	1.4624	2.6824	1.2182	3.5654		5.7476	2.1277	5.3519	5.3519	3.6009	3.6009	3.2364	3.2364	2.1286	2.1286
H7	1.0998	7.0921	3.5170	4.6891	2.1861	5.7476		7.1895	1.7781	1.7781	2.5221	2.5221	3.7872	3.7872	7.7089	7.7089
H8	6.6639	1.1018	4.6552	3.2525	5.1341	2.1277	7.1895		7.1077	7.1077	4.9066	4.9066	5.2450	5.2450	1.7763	1.7763
H9	1.1012	6.7790	2.8214	4.1849	2.1867	5.3519	1.7781	7.1077		1.7770	3.0963	2.5403	3.1337	2.5864	7.2070	7.4228
H10	1.1012	6.7790	2.8214	4.1849	2.1867	5.3519	1.7781	7.1077	1.7770		2.5403	3.0963	2.5864	3.1337	7.4228	7.2070
H11	2.1752	4.8459	2.1677	2.7431	1.1010	3.6009	2.5221	4.9066	3.0963	2.5403		1.7638	2.5214	3.0765	5.6387	5.3536
H12	2.1752	4.8459	2.1677	2.7431	1.1010	3.6009	2.5221	4.9066	2.5403	3.0963	1.7638		3.0765	2.5214	5.3536	5.6387
H13	2.7746	4.6471	1.1045	2.1126	2.1741	3.2364	3.7872	5.2450	3.1337	2.5864	2.5214	3.0765		1.7618	5.2438	4.9363
H14	2.7746	4.6471	1.1045	2.1126	2.1741	3.2364	3.7872	5.2450	2.5864	3.1337	3.0765	2.5214	1.7618		4.9363	5.2438
H15	6.9984	1.1017	4.6644	3.2474	5.5562	2.1286	7.7089	1.7763	7.2070	7.4228	5.6387	5.3536	5.2438	4.9363		1.7767
H16	6.9984	1.1017	4.6644	3.2474	5.5562	2.1286	7.7089	1.7763	7.4228	7.2070	5.3536	5.6387	4.9363	5.2438	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.374	C1	C5	H11	110.332
C1	C5	H12	110.332	C2	C6	C4	179.987
C3	C4	C6	177.353	C3	C5	H11	108.766
C3	C5	H12	108.766	C4	C3	C5	113.201
C4	C3	H13	109.584	C4	C3	H14	109.584
C5	C1	H7	111.322	C5	C1	H9	111.305
C5	C1	H10	111.305	C5	C3	H13	109.187
C5	C3	H14	109.187	C6	C2	H8	111.343
C6	C2	H15	111.533	C6	C2	H16	111.533
H7	C1	H9	107.729	H7	C1	H10	107.729
H8	C2	H15	107.518	H8	C2	H16	107.518
H9	C1	H10	107.253	H11	C5	H12	106.053
H13	C3	H14	105.831	H15	C2	H16	107.168

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

using model chemistry: B97D3/6-31G*

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	-0.455
2	C	-0.591
3	C	-0.410
4	C	0.104
5	C	-0.259
6	C	-0.005
7	H	0.152
8	H	0.180
9	H	0.148
10	H	0.148
11	H	0.151
12	H	0.151
13	H	0.164
14	H	0.164
15	H	0.180
16	H	0.180

	x	y	z	Total
	-0.126	-0.103	0.000	0.163
CHELPG
AIM
ESP

	x	y	z
x	9.708	-3.404	0.000
y	-3.404	12.130	0.000
z	0.000	0.000	6.951

<r²>	295.441
(<r²>)^1/2	17.188

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

using model chemistry: B97D3/6-31G*

States and conformations

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