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	hartrees
Energy at 0K	-234.530585
Energy at 298.15K
HF Energy	-234.530585
Nuclear repulsion energy	206.040500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3005	42.15
2	A'	3027	2983	14.63
3	A'	2989	2946	35.78
4	A'	2974	2931	32.22
5	A'	2968	2926	51.18
6	A'	2953	2910	26.80
7	A'	2301	2268	0.03
8	A'	1483	1461	5.84
9	A'	1469	1447	0.63
10	A'	1453	1432	6.87
11	A'	1450	1429	1.38
12	A'	1390	1370	2.85
13	A'	1388	1368	2.71
14	A'	1353	1334	1.11
15	A'	1283	1265	11.83
16	A'	1148	1131	0.64
17	A'	1088	1072	2.38
18	A'	1031	1016	0.43
19	A'	1016	1001	1.30
20	A'	876	863	3.32
21	A'	754	743	0.16
22	A'	475	468	1.46
23	A'	332	328	0.09
24	A'	270	266	7.62
25	A'	94	93	2.18
26	A"	3045	3001	74.34
27	A"	3027	2984	14.76
28	A"	3019	2975	1.63
29	A"	2979	2936	9.28
30	A"	1476	1455	7.40
31	A"	1453	1432	6.42
32	A"	1301	1283	0.01
33	A"	1236	1219	0.12
34	A"	1102	1086	0.16
35	A"	1030	1015	0.46
36	A"	862	850	0.54
37	A"	735	724	2.29
38	A"	364	359	0.05
39	A"	241	237	0.11
40	A"	206	203	10.74
41	A"	71	70	0.43
42	A"	35i	34i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.254	-2.816	0.000
C2	-1.772	2.830	0.000
C3	0.940	-0.283	0.000
C4	0.000	0.834	0.000
C5	0.248	-1.663	0.000
C6	-0.808	1.737	0.000
H7	0.745	-3.786	0.000
H8	-2.802	2.450	0.000
H9	1.901	-2.778	0.886
H10	1.901	-2.778	-0.886
H11	-0.405	-1.729	-0.879
H12	-0.405	-1.729	0.879
H13	1.598	-0.210	-0.879
H14	1.598	-0.210	0.879
H15	-1.652	3.466	0.886
H16	-1.652	3.466	-0.886

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4057	2.5522	3.8594	1.5300	4.9977	1.0959	6.6472	1.0974	1.0974	2.1691	2.1691	2.7714	2.7714	6.9781	6.9781
C2	6.4057		4.1284	2.6690	4.9263	1.4577	7.0788	1.0976	6.7618	6.7618	4.8405	4.8405	4.6227	4.6227	1.0976	1.0976
C3	2.5522	4.1284		1.4597	1.5433	2.6708	3.5085	4.6336	2.8163	2.8163	2.1615	2.1615	1.1004	1.1004	4.6430	4.6430
C4	3.8594	2.6690	1.4597		2.5094	1.2114	4.6800	3.2347	4.1765	4.1765	2.7401	2.7401	2.1013	2.1013	3.2314	3.2314
C5	1.5300	4.9263	1.5433	2.5094		3.5599	2.1806	5.1209	2.1814	2.1814	1.0971	1.0971	2.1690	2.1690	5.5412	5.5412
C6	4.9977	1.4577	2.6708	1.2114	3.5599		5.7370	2.1178	5.3387	5.3387	3.5985	3.5985	3.2171	3.2171	2.1187	2.1187
H7	1.0959	7.0788	3.5085	4.6800	2.1806	5.7370		7.1747	1.7715	1.7715	2.5150	2.5150	3.7801	3.7801	7.6895	7.6895
H8	6.6472	1.0976	4.6336	3.2347	5.1209	2.1178	7.1747		7.0877	7.0877	4.8980	4.8980	5.2161	5.2161	1.7720	1.7720
H9	1.0974	6.7618	2.8163	4.1765	2.1814	5.3387	1.7715	7.0877		1.7714	3.0871	2.5329	3.1302	2.5855	7.1839	7.3992
H10	1.0974	6.7618	2.8163	4.1765	2.1814	5.3387	1.7715	7.0877	1.7714		2.5329	3.0871	2.5855	3.1302	7.3992	7.1839
H11	2.1691	4.8405	2.1615	2.7401	1.0971	3.5985	2.5150	4.8980	3.0871	2.5329		1.7581	2.5138	3.0674	5.6273	5.3432
H12	2.1691	4.8405	2.1615	2.7401	1.0971	3.5985	2.5150	4.8980	2.5329	3.0871	1.7581		3.0674	2.5138	5.3432	5.6273
H13	2.7714	4.6227	1.1004	2.1013	2.1690	3.2171	3.7801	5.2161	3.1302	2.5855	2.5138	3.0674		1.7575	5.2144	4.9066
H14	2.7714	4.6227	1.1004	2.1013	2.1690	3.2171	3.7801	5.2161	2.5855	3.1302	3.0674	2.5138	1.7575		4.9066	5.2144
H15	6.9781	1.0976	4.6430	3.2314	5.5412	2.1187	7.6895	1.7720	7.1839	7.3992	5.6273	5.3432	5.2144	4.9066		1.7725
H16	6.9781	1.0976	4.6430	3.2314	5.5412	2.1187	7.6895	1.7720	7.3992	7.1839	5.3432	5.6273	4.9066	5.2144	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.289	C1	C5	H11	110.224
C1	C5	H12	110.224	C2	C6	C4	179.567
C3	C4	C6	178.227	C3	C5	H11	108.711
C3	C5	H12	108.711	C4	C3	C5	113.328
C4	C3	H13	109.524	C4	C3	H14	109.524
C5	C1	H7	111.210	C5	C1	H9	111.181
C5	C1	H10	111.181	C5	C3	H13	109.107
C5	C3	H14	109.107	C6	C2	H8	111.172
C6	C2	H15	111.243	C6	C2	H16	111.243
H7	C1	H9	107.739	H7	C1	H10	107.739
H8	C2	H15	107.654	H8	C2	H16	107.654
H9	C1	H10	107.616	H11	C5	H12	106.494
H13	C3	H14	105.987	H15	C2	H16	107.696

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

using model chemistry: B97D3/TZVP

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	-0.318
2	C	-0.551
3	C	-0.396
4	C	0.211
5	C	-0.176
6	C	0.037
7	H	0.118
8	H	0.140
9	H	0.101
10	H	0.101
11	H	0.106
12	H	0.106
13	H	0.120
14	H	0.120
15	H	0.140
16	H	0.140

	x	y	z	Total
	-0.148	-0.100	0.000	0.179
CHELPG
AIM
ESP

	x	y	z
x	10.930	-3.365	0.000
y	-3.365	13.559	0.000
z	0.000	0.000	8.162

<r²>	294.551
(<r²>)^1/2	17.162

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

using model chemistry: B97D3/TZVP

States and conformations

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