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	hartrees
Energy at 0K	-234.608136
Energy at 298.15K
HF Energy	-234.608136
Nuclear repulsion energy	207.154779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2994	33.26
2	A'	3128	2990	8.97
3	A'	3065	2930	31.94
4	A'	3058	2924	29.25
5	A'	3046	2912	37.33
6	A'	3043	2910	11.00
7	A'	2394	2289	0.02
8	A'	1507	1440	6.81
9	A'	1492	1426	1.08
10	A'	1478	1413	8.23
11	A'	1472	1408	2.00
12	A'	1426	1363	2.47
13	A'	1410	1348	1.84
14	A'	1397	1335	2.02
15	A'	1316	1258	7.23
16	A'	1172	1120	0.46
17	A'	1126	1077	2.23
18	A'	1058	1012	0.84
19	A'	1054	1008	0.42
20	A'	912	872	3.29
21	A'	774	740	0.17
22	A'	509	487	1.19
23	A'	347	332	0.32
24	A'	281	269	6.83
25	A'	97	93	2.13
26	A"	3129	2991	9.26
27	A"	3121	2984	62.48
28	A"	3098	2962	0.56
29	A"	3074	2939	4.27
30	A"	1504	1438	7.81
31	A"	1481	1416	7.62
32	A"	1333	1274	0.01
33	A"	1263	1207	0.03
34	A"	1124	1074	0.04
35	A"	1045	999	0.51
36	A"	874	836	0.62
37	A"	735	703	2.61
38	A"	405	387	0.00
39	A"	223	213	1.62
40	A"	200	192	8.51
41	A"	18	17	0.45
42	A"	143i	137i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.278	-2.781	0.000
C2	-1.816	2.774	0.000
C3	0.950	-0.267	0.000
C4	0.000	0.841	0.000
C5	0.269	-1.641	0.000
C6	-0.817	1.713	0.000
H7	0.779	-3.749	0.000
H8	-2.824	2.358	0.000
H9	1.923	-2.738	0.878
H10	1.923	-2.738	-0.878
H11	-0.381	-1.711	-0.872
H12	-0.381	-1.711	0.872
H13	1.599	-0.182	-0.873
H14	1.599	-0.182	0.873
H15	-1.713	3.409	0.879
H16	-1.713	3.409	-0.879

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3582	2.5353	3.8404	1.5225	4.9588	1.0896	6.5751	1.0899	1.0899	2.1582	2.1582	2.7600	2.7600	6.9305	6.9305
C2	6.3582		4.1102	2.6521	4.8821	1.4563	7.0205	1.0904	6.7176	6.7176	4.7888	4.7888	4.6004	4.6004	1.0891	1.0891
C3	2.5353	4.1102		1.4590	1.5331	2.6542	3.4868	4.5966	2.7972	2.7972	2.1489	2.1489	1.0916	1.0916	4.6233	4.6233
C4	3.8404	2.6521	1.4590		2.4958	1.1958	4.6557	3.2054	4.1562	4.1562	2.7233	2.7233	2.0898	2.0898	3.2099	3.2099
C5	1.5225	4.8821	1.5331	2.4958		3.5257	2.1696	5.0552	2.1699	2.1699	1.0900	1.0900	2.1582	2.1582	5.4954	5.4954
C6	4.9588	1.4563	2.6542	1.1958	3.5257		5.6914	2.1071	5.3004	5.3004	3.5606	3.5606	3.1933	3.1933	2.1093	2.1093
H7	1.0896	7.0205	3.4868	4.6557	2.1696	5.6914		7.0909	1.7609	1.7609	2.5022	2.5022	3.7629	3.7629	7.6304	7.6304
H8	6.5751	1.0904	4.5966	3.2054	5.0552	2.1071	7.0909		7.0189	7.0189	4.8252	4.8252	5.1747	5.1747	1.7632	1.7632
H9	1.0899	6.7176	2.7972	4.1562	2.1699	5.3004	1.7609	7.0189		1.7563	3.0698	2.5222	3.1152	2.5761	7.1415	7.3546
H10	1.0899	6.7176	2.7972	4.1562	2.1699	5.3004	1.7609	7.0189	1.7563		2.5222	3.0698	2.5761	3.1152	7.3546	7.1415
H11	2.1582	4.7888	2.1489	2.7233	1.0900	3.5606	2.5022	4.8252	3.0698	2.5222		1.7434	2.5019	3.0504	5.5724	5.2902
H12	2.1582	4.7888	2.1489	2.7233	1.0900	3.5606	2.5022	4.8252	2.5222	3.0698	1.7434		3.0504	2.5019	5.2902	5.5724
H13	2.7600	4.6004	1.0916	2.0898	2.1582	3.1933	3.7629	5.1747	3.1152	2.5761	2.5019	3.0504		1.7469	5.1905	4.8856
H14	2.7600	4.6004	1.0916	2.0898	2.1582	3.1933	3.7629	5.1747	2.5761	3.1152	3.0504	2.5019	1.7469		4.8856	5.1905
H15	6.9305	1.0891	4.6233	3.2099	5.4954	2.1093	7.6304	1.7632	7.1415	7.3546	5.5724	5.2902	5.1905	4.8856		1.7584
H16	6.9305	1.0891	4.6233	3.2099	5.4954	2.1093	7.6304	1.7632	7.3546	7.1415	5.2902	5.5724	4.8856	5.1905	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.143	C1	C5	H11	110.308
C1	C5	H12	110.308	C2	C6	C4	179.851
C3	C4	C6	177.506	C3	C5	H11	108.840
C3	C5	H12	108.840	C4	C3	C5	113.023
C4	C3	H13	109.184	C4	C3	H14	109.184
C5	C1	H7	111.239	C5	C1	H9	111.244
C5	C1	H10	111.244	C5	C3	H13	109.471
C5	C3	H14	109.471	C6	C2	H8	110.842
C6	C2	H15	111.105	C6	C2	H16	111.105
H7	C1	H9	107.788	H7	C1	H10	107.788
H8	C2	H15	107.994	H8	C2	H16	107.994
H9	C1	H10	107.354	H11	C5	H12	106.207
H13	C3	H14	106.285	H15	C2	H16	107.657

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.281
2	C	-0.259
3	C	-0.175
4	C	-0.095
5	C	-0.146
6	C	0.006
7	H	0.096
8	H	0.100
9	H	0.084
10	H	0.084
11	H	0.095
12	H	0.095
13	H	0.098
14	H	0.098
15	H	0.100
16	H	0.100

	x	y	z	Total
	-0.159	-0.102	0.000	0.188
CHELPG
AIM
ESP

	x	y	z
x	10.570	-3.049	0.000
y	-3.049	12.958	0.000
z	0.000	0.000	7.981

<r²>	291.196
(<r²>)^1/2	17.064

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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