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	hartrees
Energy at 0K	-233.057371
Energy at 298.15K	-233.066748
Nuclear repulsion energy	207.348516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	2934	15.51
2	A	3230	2934	15.49
3	A	3217	2923	96.93
4	A	3213	2919	56.45
5	A	3192	2901	0.23
6	A	3177	2887	0.98
7	A	3170	2880	36.72
8	A	3167	2877	46.26
9	A	3160	2872	12.63
10	A	3148	2861	29.04
11	A	2526	2296	0.04
12	A	1627	1478	5.65
13	A	1614	1467	6.32
14	A	1610	1463	0.60
15	A	1602	1456	2.58
16	A	1600	1454	7.50
17	A	1600	1454	7.38
18	A	1539	1398	1.04
19	A	1537	1397	5.18
20	A	1515	1377	2.79
21	A	1431	1300	0.10
22	A	1420	1290	14.51
23	A	1365	1240	0.00
24	A	1221	1110	0.16
25	A	1207	1097	2.21
26	A	1197	1088	0.04
27	A	1152	1046	0.00
28	A	1152	1046	0.00
29	A	1101	1000	1.68
30	A	954	867	2.40
31	A	941	855	0.49
32	A	804	731	0.24
33	A	796	723	1.28
34	A	560	509	1.05
35	A	477	433	0.00
36	A	370	337	1.17
37	A	307	279	7.18
38	A	258	234	0.26
39	A	236	215	10.73
40	A	111	100	2.18
41	A	89	81	0.41
42	A	21	19	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	3.068	0.157	-0.000
C2	-3.321	0.279	-0.000
C3	0.680	-0.699	0.000
C4	-0.750	-0.358	0.000
C5	1.591	0.533	0.000
C6	-1.898	-0.072	0.000
H7	3.694	1.042	-0.000
H8	-3.449	1.354	-0.001
H9	3.325	-0.429	-0.876
H10	3.325	-0.429	0.876
H11	1.364	1.140	0.870
H12	1.363	1.140	-0.869
H13	0.893	-1.311	0.870
H14	0.893	-1.311	-0.870
H15	-3.814	-0.121	-0.877
H16	-3.813	-0.120	0.877

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3907	2.5376	3.8528	1.5246	4.9713	1.0837	6.6268	1.0851	1.0851	2.1512	2.1512	2.7647	2.7647	6.9432	6.9431
C2	6.3907		4.1186	2.6492	4.9184	1.4662	7.0562	1.0825	6.7412	6.7413	4.8418	4.8418	4.5880	4.5879	1.0825	1.0825
C3	2.5376	4.1186		1.4694	1.5318	2.6524	3.4809	4.6112	2.8002	2.8001	2.1457	2.1457	1.0850	1.0850	4.6143	4.6143
C4	3.8528	2.6492	1.4694		2.5043	1.1831	4.6589	3.1969	4.1688	4.1688	2.7324	2.7324	2.0892	2.0892	3.1957	3.1957
C5	1.5246	4.9184	1.5318	2.5043		3.5402	2.1639	5.1066	2.1682	2.1681	1.0845	1.0845	2.1546	2.1546	5.5139	5.5136
C6	4.9713	1.4662	2.6524	1.1831	3.5402		5.7011	2.1074	5.3079	5.3079	3.5859	3.5858	3.1754	3.1753	2.1078	2.1077
H7	1.0837	7.0562	3.4809	4.6589	2.1639	5.7011		7.1499	1.7515	1.7515	2.4889	2.4889	3.7599	3.7599	7.6473	7.6471
H8	6.6268	1.0825	4.6112	3.1969	5.1066	2.1074	7.1499		7.0599	7.0600	4.8957	4.8955	5.1694	5.1691	1.7542	1.7542
H9	1.0851	6.7412	2.8002	4.1688	2.1682	5.3079	1.7515	7.0599		1.7528	3.0588	2.5116	3.1212	2.5870	7.1455	7.3574
H10	1.0851	6.7413	2.8001	4.1688	2.1681	5.3079	1.7515	7.0600	1.7528		2.5116	3.0588	2.5870	3.1212	7.3575	7.1454
H11	2.1512	4.8418	2.1457	2.7324	1.0845	3.5859	2.4889	4.8957	3.0588	2.5116		1.7390	2.4956	3.0419	5.6074	5.3281
H12	2.1512	4.8418	2.1457	2.7324	1.0845	3.5858	2.4889	4.8955	2.5116	3.0588	1.7390		3.0419	2.4955	5.3284	5.6071
H13	2.7647	4.5880	1.0850	2.0892	2.1546	3.1754	3.7599	5.1694	3.1212	2.5870	2.4956	3.0419		1.7397	5.1599	4.8552
H14	2.7647	4.5879	1.0850	2.0892	2.1546	3.1753	3.7599	5.1691	2.5870	3.1212	3.0419	2.4955	1.7397		4.8551	5.1600
H15	6.9432	1.0825	4.6143	3.1957	5.5139	2.1078	7.6473	1.7542	7.1455	7.3575	5.6074	5.3284	5.1599	4.8551		1.7544
H16	6.9431	1.0825	4.6143	3.1957	5.5136	2.1077	7.6471	1.7542	7.3574	7.1454	5.3281	5.6071	4.8552	5.1600	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.247	C1	C5	H11	109.926
C1	C5	H12	109.924	C2	C6	C4	179.825
C3	C4	C6	179.382	C3	C5	H11	108.994
C3	C5	H12	108.993	C4	C3	C5	113.093
C4	C3	H13	108.818	C4	C3	H14	108.816
C5	C1	H7	110.987	C5	C1	H9	111.247
C5	C1	H10	111.244	C5	C3	H13	109.660
C5	C3	H14	109.659	C6	C2	H8	110.651
C6	C2	H15	110.683	C6	C2	H16	110.681
H7	C1	H9	107.726	H7	C1	H10	107.727
H8	C2	H15	108.237	H8	C2	H16	108.237
H9	C1	H10	107.743	H11	C5	H12	106.589
H13	C3	H14	106.581	H15	C2	H16	108.260

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.495
2	C	-0.437
3	C	-0.308
4	C	0.100
5	C	-0.373
6	C	0.193
7	H	0.120
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.132
12	H	0.132
13	H	0.145
14	H	0.145
15	H	0.131
16	H	0.131

	x	y	z	Total
	0.052	0.156	-0.000	0.164
CHELPG
AIM
ESP

	x	y	z
x	14.209	-0.609	0.000
y	-0.609	8.661	0.000
z	0.000	0.000	8.188

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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