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	hartrees
Energy at 0K	-234.603443
Energy at 298.15K	-234.612687
HF Energy	-234.603443
Nuclear repulsion energy	206.892556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3008	46.48
2	A	3141	2999	0.65
3	A	3095	2956	9.42
4	A	3064	2926	2.69
5	A	3062	2924	9.25
6	A	2394	2287	0.00
7	A	1518	1450	0.50
8	A	1500	1433	11.23
9	A	1498	1430	2.96
10	A	1422	1358	1.50
11	A	1361	1300	0.01
12	A	1299	1240	0.00
13	A	1121	1071	1.12
14	A	1094	1045	0.33
15	A	1005	960	0.02
16	A	805	769	2.52
17	A	703	671	0.08
18	A	527	504	0.51
19	A	302	288	5.73
20	A	210	201	0.44
21	A	138	132	3.74
22	A	39	37	0.28
23	B	3150	3008	9.70
24	B	3141	2999	64.20
25	B	3096	2956	2.75
26	B	3063	2926	59.75
27	B	3062	2924	39.81
28	B	1519	1450	8.02
29	B	1500	1432	2.42
30	B	1497	1430	7.70
31	B	1423	1359	5.34
32	B	1371	1310	28.64
33	B	1298	1239	0.61
34	B	1173	1120	0.11
35	B	1116	1065	0.99
36	B	1090	1041	5.69
37	B	937	895	0.98
38	B	806	770	0.64
39	B	518	495	4.51
40	B	380	362	3.44
41	B	223	213	0.01
42	B	105	100	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.176	0.574	-0.309
C2	0.176	-0.574	-0.309
C3	-0.521	1.989	-0.269
C4	0.521	-1.989	-0.269
C5	0.521	2.855	0.444
C6	-0.521	-2.855	0.444
H7	-0.655	2.351	-1.295
H8	-1.495	2.108	0.219
H9	0.655	-2.351	-1.295
H10	1.495	-2.108	0.219
H11	0.220	3.905	0.444
H12	0.648	2.539	1.481
H13	1.492	2.781	-0.048
H14	-0.220	-3.905	0.444
H15	-0.648	-2.539	1.481
H16	-1.492	-2.781	-0.048

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2009	1.4573	2.6568	2.5010	3.5273	2.0883	2.0905	3.1971	3.2037	3.4379	2.7829	2.7787	4.5420	3.6217	3.6129
C2	1.2009		2.6568	1.4573	3.5273	2.5010	3.1971	3.2037	2.0883	2.0905	4.5420	3.6217	3.6129	3.4379	2.7829	2.7787
C3	1.4573	2.6568		4.1129	1.5306	4.8965	1.0958	1.0958	4.6128	4.5924	2.1741	2.1753	2.1742	5.9450	4.8566	4.8730
C4	2.6568	1.4573	4.1129		4.8965	1.5306	4.6128	4.5924	1.0958	1.0958	5.9450	4.8566	4.8730	2.1741	2.1753	2.1742
C5	2.5010	3.5273	1.5306	4.8965		5.8038	2.1587	2.1610	5.4906	5.0625	1.0924	1.0913	1.0913	6.8002	5.6155	6.0043
C6	3.5273	2.5010	4.8965	1.5306	5.8038		5.4906	5.0625	2.1587	2.1610	6.8002	5.6155	6.0043	1.0924	1.0913	1.0913
H7	2.0883	3.1971	1.0958	4.6128	2.1587	5.4906		1.7480	4.8821	5.1769	2.4905	3.0722	2.5199	6.5081	5.6234	5.3474
H8	2.0905	3.2037	1.0958	4.5924	2.1610	5.0625	1.7480		5.1769	5.1682	2.4938	2.5236	3.0731	6.1507	4.8893	4.8960
H9	3.1971	2.0883	4.6128	1.0958	5.4906	2.1587	4.8821	5.1769		1.7480	6.5081	5.6234	5.3474	2.4905	3.0722	2.5199
H10	3.2037	2.0905	4.5924	1.0958	5.0625	2.1610	5.1769	5.1682	1.7480		6.1507	4.8893	4.8960	2.4938	2.5236	3.0731
H11	3.4379	4.5420	2.1741	5.9450	1.0924	6.8002	2.4905	2.4938	6.5081	6.1507		1.7675	1.7676	7.8222	6.5843	6.9188
H12	2.7829	3.6217	2.1753	4.8566	1.0913	5.6155	3.0722	2.5236	5.6234	4.8893	1.7675		1.7631	6.5843	5.2407	5.9343
H13	2.7787	3.6129	2.1742	4.8730	1.0913	6.0043	2.5199	3.0731	5.3474	4.8960	1.7676	1.7631		6.9188	5.9343	6.3114
H14	4.5420	3.4379	5.9450	2.1741	6.8002	1.0924	6.5081	6.1507	2.4905	2.4938	7.8222	6.5843	6.9188		1.7675	1.7676
H15	3.6217	2.7829	4.8566	2.1753	5.6155	1.0913	5.6234	4.8893	3.0722	2.5236	6.5843	5.2407	5.9343	1.7675		1.7631
H16	3.6129	2.7787	4.8730	2.1742	6.0043	1.0913	5.3474	4.8960	2.5199	3.0731	6.9188	5.9343	6.3114	1.7676	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	176.274	C1	C3	C5	113.630
C1	C3	H7	108.935	C1	C3	H8	109.110
C2	C1	C3	176.274	C2	C4	C6	113.630
C2	C4	H9	108.935	C2	C4	H10	109.110
C3	C5	H11	110.858	C3	C5	H12	111.011
C3	C5	H13	110.927	C4	C6	H14	110.858
C4	C6	H15	111.011	C4	C6	H16	110.927
C5	C3	H7	109.440	C5	C3	H8	109.620
C6	C4	H9	109.440	C6	C4	H10	109.620
H7	C3	H8	105.807	H9	C4	H10	105.807
H11	C5	H12	108.075	H11	C5	H13	108.081
H12	C5	H13	107.760	H14	C6	H15	108.075
H14	C6	H16	108.081	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: wB97X-D/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	0.047
2	C	0.047
3	C	-0.356
4	C	-0.356
5	C	-0.353
6	C	-0.353
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.144
11	H	0.130
12	H	0.123
13	H	0.123
14	H	0.130
15	H	0.123
16	H	0.123

<r²>	283.256
(<r²>)^1/2	16.830

All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)