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	hartrees
Energy at 0K	-231.998728
Energy at 298.15K
HF Energy	-231.998728
Nuclear repulsion energy	207.854050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3035	0.00
2	A	3080	3029	4.18
3	A	2999	2950	0.00
4	A	2996	2947	19.12
5	A	2965	2916	14.23
6	A	2354	2315	0.09
7	A	1506	1481	1.88
8	A	1494	1469	0.00
9	A	1470	1446	11.32
10	A	1394	1372	22.72
11	A	1320	1299	2.37
12	A	1283	1262	0.00
13	A	1092	1074	0.00
14	A	1083	1065	0.09
15	A	1002	985	0.36
16	A	781	768	0.00
17	A	697	686	0.01
18	A	439	431	6.07
19	A	414	407	0.00
20	A	230	226	0.00
21	A	84	83	1.86
22	A	21i	20i	0.00
23	B	3086	3036	23.80
24	B	3079	3029	30.45
25	B	2999	2950	8.79
26	B	2995	2946	16.40
27	B	2965	2917	17.70
28	B	1504	1480	11.75
29	B	1495	1470	24.20
30	B	1469	1445	0.08
31	B	1395	1372	0.94
32	B	1321	1299	22.88
33	B	1286	1265	1.99
34	B	1181	1161	0.05
35	B	1106	1087	1.21
36	B	1069	1051	16.91
37	B	936	921	4.32
38	B	785	772	15.15
39	B	574	564	2.04
40	B	291	286	4.59
41	B	211	207	0.46
42	B	155	153	5.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.607	-0.595
C2	0.000	-0.607	-0.595
C3	0.000	2.056	-0.553
C4	-0.000	-2.056	-0.553
C5	-0.000	2.581	0.887
C6	0.000	-2.581	0.887
H7	0.889	2.447	-1.089
H8	-0.888	2.448	-1.089
H9	-0.889	-2.447	-1.089
H10	0.888	-2.448	-1.089
H11	-0.000	3.685	0.901
H12	-0.894	2.220	1.423
H13	0.893	2.220	1.423
H14	0.000	-3.685	0.901
H15	0.894	-2.220	1.423
H16	-0.893	-2.220	1.423

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2139	1.4494	2.6630	2.4690	3.5161	2.1025	2.1025	3.2191	3.2191	3.4228	2.7338	2.7339	4.5456	3.5865	3.5865
C2	1.2139		2.6630	1.4494	3.5161	2.4690	3.2191	3.2191	2.1025	2.1025	4.5456	3.5865	3.5865	3.4228	2.7338	2.7339
C3	1.4494	2.6630		4.1115	1.5328	4.8556	1.1091	1.1091	4.6212	4.6213	2.1839	2.1748	2.1748	5.9222	4.7940	4.7941
C4	2.6630	1.4494	4.1115		4.8556	1.5328	4.6212	4.6213	1.1091	1.1091	5.9222	4.7940	4.7941	2.1839	2.1748	2.1748
C5	2.4690	3.5161	1.5328	4.8556		5.1628	2.1706	2.1706	5.4755	5.4759	1.1039	1.1030	1.1030	6.2666	4.9131	4.9127
C6	3.5161	2.4690	4.8556	1.5328	5.1628		5.4755	5.4759	2.1706	2.1706	6.2666	4.9131	4.9127	1.1039	1.1030	1.1030
H7	2.1025	3.2191	1.1091	4.6212	2.1706	5.4755		1.7770	5.2076	4.8950	2.5064	3.0884	2.5224	6.5083	5.3000	5.5917
H8	2.1025	3.2191	1.1091	4.6213	2.1706	5.4759	1.7770		4.8950	5.2074	2.5064	2.5224	3.0884	6.5086	5.5920	5.3006
H9	3.2191	2.1025	4.6212	1.1091	5.4755	2.1706	5.2076	4.8950		1.7770	6.5083	5.3000	5.5917	2.5064	3.0884	2.5224
H10	3.2191	2.1025	4.6213	1.1091	5.4759	2.1706	4.8950	5.2074	1.7770		6.5086	5.5920	5.3006	2.5064	2.5224	3.0884
H11	3.4228	4.5456	2.1839	5.9222	1.1039	6.2666	2.5064	2.5064	6.5083	6.5086		1.7940	1.7940	7.3704	5.9950	5.9948
H12	2.7338	3.5865	2.1748	4.7940	1.1030	4.9131	3.0884	2.5224	5.3000	5.5920	1.7940		1.7870	5.9950	4.7861	4.4395
H13	2.7339	3.5865	2.1748	4.7941	1.1030	4.9127	2.5224	3.0884	5.5917	5.3006	1.7940	1.7870		5.9948	4.4395	4.7851
H14	4.5456	3.4228	5.9222	2.1839	6.2666	1.1039	6.5083	6.5086	2.5064	2.5064	7.3704	5.9950	5.9948		1.7940	1.7940
H15	3.5865	2.7338	4.7940	2.1748	4.9131	1.1030	5.3000	5.5920	3.0884	2.5224	5.9950	4.7861	4.4395	1.7940		1.7870
H16	3.5865	2.7339	4.7941	2.1748	4.9127	1.1030	5.5917	5.3006	2.5224	3.0884	5.9948	4.4395	4.7851	1.7940	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.319	C1	C3	C5	111.737
C1	C3	H7	109.807	C1	C3	H8	109.806
C2	C1	C3	178.319	C2	C4	C6	111.737
C2	C4	H9	109.807	C2	C4	H10	109.806
C3	C5	H11	110.796	C3	C5	H12	110.132
C3	C5	H13	110.132	C4	C6	H14	110.796
C4	C6	H15	110.132	C4	C6	H16	110.132
C5	C3	H7	109.444	C5	C3	H8	109.444
C6	C4	H9	109.444	C6	C4	H10	109.444
H7	C3	H8	106.460	H9	C4	H10	106.460
H11	C5	H12	108.759	H11	C5	H13	108.759
H12	C5	H13	108.202	H14	C6	H15	108.759
H14	C6	H16	108.759	H15	C6	H15	0.000

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

using model chemistry: LSDA/3-21G

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	0.044
2	C	0.044
3	C	-0.595
4	C	-0.595
5	C	-0.612
6	C	-0.612
7	H	0.249
8	H	0.249
9	H	0.249
10	H	0.249
11	H	0.213
12	H	0.227
13	H	0.227
14	H	0.213
15	H	0.227
16	H	0.227

<r²>	266.741
(<r²>)^1/2	16.332

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

using model chemistry: LSDA/3-21G

States and conformations

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