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	hartrees
Energy at 0K	-231.593078
Energy at 298.15K	-231.601960
Nuclear repulsion energy	205.867714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3319	121.54
2	A'	3371	3119	3.77
3	A'	3244	3002	8.06
4	A'	3229	2988	2.40
5	A'	3209	2969	3.81
6	A'	3204	2965	1.55
7	A'	2313	2140	5.05
8	A'	1655	1531	2.15
9	A'	1637	1514	0.56
10	A'	1621	1500	0.66
11	A'	1598	1479	1.12
12	A'	1532	1417	0.55
13	A'	1476	1365	1.52
14	A'	1427	1320	1.67
15	A'	1339	1238	16.31
16	A'	1170	1083	3.11
17	A'	1091	1009	0.00
18	A'	1048	969	0.07
19	A'	965	893	0.01
20	A'	935	865	4.72
21	A'	680	629	19.61
22	A'	504	466	2.49
23	A'	378	350	0.04
24	A'	270	249	0.18
25	A'	120	111	0.05
26	A"	3374	3122	6.52
27	A"	3350	3100	5.14
28	A"	3328	3079	0.87
29	A"	3297	3050	0.38
30	A"	1647	1524	3.45
31	A"	1388	1285	0.01
32	A"	1370	1267	0.04
33	A"	1308	1210	0.23
34	A"	1188	1100	0.00
35	A"	987	913	1.27
36	A"	833	771	0.26
37	A"	761	704	7.06
38	A"	679	629	20.04
39	A"	334	309	2.04
40	A"	231	214	0.00
41	A"	108	100	0.00
42	A"	79	73	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.377	2.649	0.000
H2	2.401	3.074	0.000
H3	0.845	3.021	0.898
H4	0.845	3.021	-0.898
C5	1.435	1.081	0.000
H6	1.994	0.732	0.896
H7	1.994	0.732	-0.896
C8	0.000	0.433	0.000
H9	-0.564	0.770	0.897
H10	-0.564	0.770	-0.897
C11	0.071	-1.150	0.000
H12	0.639	-1.493	0.897
H13	0.639	-1.493	-0.897
C14	-2.398	-2.291	0.000
H15	-3.386	-2.742	0.000
C16	-1.291	-1.787	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1088	1.1086	1.1086	1.5691	2.2042	2.2042	2.6082	2.8457	2.8457	4.0169	4.3010	4.3010	6.2168	7.1934	5.1763
H2	1.1088		1.7976	1.7976	2.2153	2.5409	2.5409	3.5688	3.8599	3.8599	4.8241	4.9763	4.9763	7.1980	8.2046	6.1042
H3	1.1086	1.7976		1.7969	2.2181	2.5615	3.1275	2.8662	2.6548	3.2049	4.3362	4.5181	4.8619	6.2878	7.2055	5.3371
H4	1.1086	1.7976	1.7969		2.2181	3.1275	2.5615	2.8662	3.2049	2.6548	4.3362	4.8619	4.5181	6.2878	7.2055	5.3371
C5	1.5691	2.2153	2.2181	2.2181		1.1122	1.1122	1.5738	2.2121	2.2121	2.6145	2.8390	2.8390	5.1046	6.1524	3.9565
H6	2.2042	2.5409	2.5615	3.1275	1.1122		1.7918	2.2059	2.5575	3.1233	2.8354	2.6042	3.1619	5.4060	6.4660	4.2352
H7	2.2042	2.5409	3.1275	2.5615	1.1122	1.7918		2.2059	3.1233	2.5575	2.8354	3.1619	2.6042	5.4060	6.4660	4.2352
C8	2.6082	3.5688	2.8662	2.8662	1.5738	2.2059	2.2059		1.1116	1.1116	1.5851	2.2188	2.2188	3.6294	4.6422	2.5686
H9	2.8457	3.8599	2.6548	3.2049	2.2121	2.5575	3.1233	1.1116		1.7940	2.2125	2.5624	3.1283	3.6797	4.5944	2.8061
H10	2.8457	3.8599	3.2049	2.6548	2.2121	3.1233	2.5575	1.1116	1.7940		2.2125	3.1283	2.5624	3.6797	4.5944	2.8061
C11	4.0169	4.8241	4.3362	4.3362	2.6145	2.8354	2.8354	1.5851	2.2125	2.2125		1.1159	1.1159	2.7199	3.8059	1.5039
H12	4.3010	4.9763	4.5181	4.8619	2.8390	2.6042	3.1619	2.2188	2.5624	3.1283	1.1159		1.7949	3.2659	4.3088	2.1489
H13	4.3010	4.9763	4.8619	4.5181	2.8390	3.1619	2.6042	2.2188	3.1283	2.5624	1.1159	1.7949		3.2659	4.3088	2.1489
C14	6.2168	7.1980	6.2878	6.2878	5.1046	5.4060	5.4060	3.6294	3.6797	3.6797	2.7199	3.2659	3.2659		1.0860	1.2161
H15	7.1934	8.2046	7.2055	7.2055	6.1524	6.4660	6.4660	4.6422	4.5944	4.5944	3.8059	4.3088	4.3088	1.0860		2.3021
C16	5.1763	6.1042	5.3371	5.3371	3.9565	4.2352	4.2352	2.5686	2.8061	2.8061	1.5039	2.1489	2.1489	1.2161	2.3021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.401	C1	C5	H7	109.401
C1	C5	C8	112.169	H2	C1	H3	108.326
H2	C1	H4	108.326	H2	C1	C5	110.459
H3	C1	H4	108.273	H3	C1	C5	110.686
H4	C1	C5	110.686	C5	C8	H9	109.726
C5	C8	H10	109.726	C5	C8	C11	111.713
H6	C5	H7	107.319	H6	C5	C8	109.214
H7	C5	C8	109.214	C8	C11	H12	109.230
C8	C11	H13	109.230	C8	C11	C16	112.491
H9	C8	H10	107.597	H9	C8	C11	108.991
H10	C8	C11	108.991	C11	C16	C14	179.412
H12	C11	H13	107.079	H12	C11	C16	109.331
H13	C11	C16	109.331	H15	C14	C16	179.897

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: BLYP/STO-3G

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	-0.212
2	H	0.072
3	H	0.071
4	H	0.071
5	C	-0.125
6	H	0.067
7	H	0.067
8	C	-0.120
9	H	0.074
10	H	0.074
11	C	-0.135
12	H	0.090
13	H	0.090
14	C	-0.143
15	H	0.107
16	C	-0.047

	x	y	z	Total
	0.594	0.465	0.000	0.754
CHELPG
AIM
ESP

	x	y	z
x	6.411	1.859	0.000
y	1.859	5.064	0.000
z	0.000	0.000	3.445

<r²>	275.588
(<r²>)^1/2	16.601

All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)