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	hartrees
Energy at 0K	-234.480537
Energy at 298.15K	-234.489264
Nuclear repulsion energy	204.938364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3025	3009	36.22
2	A	2994	2978	15.25
3	A	2963	2947	35.28
4	A	2955	2939	22.78
5	A	2943	2927	48.07
6	A	2920	2904	30.24
7	A	2292	2280	0.02
8	A	1472	1464	2.06
9	A	1455	1447	0.23
10	A	1443	1435	4.20
11	A	1436	1428	1.43
12	A	1379	1371	10.17
13	A	1377	1369	0.28
14	A	1335	1328	1.17
15	A	1271	1264	23.70
16	A	1139	1133	0.42
17	A	1074	1068	1.57
18	A	1025	1019	0.52
19	A	1003	997	1.16
20	A	863	858	2.14
21	A	745	741	0.18
22	A	464	461	1.15
23	A	325	323	0.16
24	A	267	266	4.90
25	A	97	97	1.34
26	A	3019	3003	63.27
27	A	2993	2977	15.41
28	A	2991	2974	5.03
29	A	2940	2924	11.80
30	A	1464	1456	4.36
31	A	1442	1435	3.93
32	A	1286	1279	0.00
33	A	1224	1217	0.06
34	A	1092	1086	0.18
35	A	1024	1018	0.68
36	A	851	846	0.49
37	A	726	722	2.13
38	A	352	350	0.00
39	A	240	238	0.01
40	A	212	211	7.11
41	A	80	80	0.26
42	A	24	24	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.248	-2.841	0.000
C2	-1.763	2.853	0.000
C3	0.940	-0.284	0.000
C4	0.000	0.839	0.000
C5	0.242	-1.674	0.000
C6	-0.803	1.751	0.000
H7	0.730	-3.813	0.000
H8	-2.803	2.485	0.000
H9	1.899	-2.809	0.889
H10	1.899	-2.809	-0.889
H11	-0.416	-1.740	-0.882
H12	-0.416	-1.740	0.882
H13	1.606	-0.215	-0.881
H14	1.606	-0.215	0.881
H15	-1.643	3.496	0.889
H16	-1.643	3.496	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4416	2.5762	3.8863	1.5407	5.0293	1.1011	6.6922	1.1029	1.1029	2.1819	2.1819	2.7927	2.7927	7.0222	7.0222
C2	6.4416		4.1405	2.6767	4.9517	1.4617	7.1172	1.1035	6.8022	6.8022	4.8675	4.8675	4.6414	4.6414	1.1035	1.1035
C3	2.5762	4.1405		1.4641	1.5561	2.6789	3.5356	4.6558	2.8447	2.8447	2.1769	2.1769	1.1065	1.1065	4.6633	4.6633
C4	3.8863	2.6767	1.4641		2.5252	1.2150	4.7090	3.2508	4.2084	4.2084	2.7577	2.7577	2.1136	2.1136	3.2479	3.2479
C5	1.5407	4.9517	1.5561	2.5252		3.5809	2.1935	5.1553	2.1969	2.1969	1.1028	1.1028	2.1829	2.1829	5.5748	5.5748
C6	5.0293	1.4617	2.6789	1.2150	3.5809		5.7710	2.1304	5.3749	5.3749	3.6213	3.6213	3.2321	3.2321	2.1312	2.1312
H7	1.1011	7.1172	3.5356	4.7090	2.1935	5.7710		7.2218	1.7791	1.7791	2.5276	2.5276	3.8059	3.8059	7.7360	7.7360
H8	6.6922	1.1035	4.6558	3.2508	5.1553	2.1304	7.2218		7.1373	7.1373	4.9328	4.9328	5.2451	5.2451	1.7772	1.7772
H9	1.1029	6.8022	2.8447	4.2084	2.1969	5.3749	1.7791	7.1373		1.7788	3.1056	2.5506	3.1541	2.6106	7.2325	7.4479
H10	1.1029	6.8022	2.8447	4.2084	2.1969	5.3749	1.7791	7.1373	1.7788		2.5506	3.1056	2.6106	3.1541	7.4479	7.2325
H11	2.1819	4.8675	2.1769	2.7577	1.1028	3.6213	2.5276	4.9328	3.1056	2.5506		1.7648	2.5327	3.0860	5.6624	5.3783
H12	2.1819	4.8675	2.1769	2.7577	1.1028	3.6213	2.5276	4.9328	2.5506	3.1056	1.7648		3.0860	2.5327	5.3783	5.6624
H13	2.7927	4.6414	1.1065	2.1136	2.1829	3.2321	3.8059	5.2451	3.1541	2.6106	2.5327	3.0860		1.7615	5.2405	4.9327
H14	2.7927	4.6414	1.1065	2.1136	2.1829	3.2321	3.8059	5.2451	2.6106	3.1541	3.0860	2.5327	1.7615		4.9327	5.2405
H15	7.0222	1.1035	4.6633	3.2479	5.5748	2.1312	7.7360	1.7772	7.2325	7.4479	5.6624	5.3783	5.2405	4.9327		1.7776
H16	7.0222	1.1035	4.6633	3.2479	5.5748	2.1312	7.7360	1.7772	7.4479	7.2325	5.3783	5.6624	4.9327	5.2405	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.588	C1	C5	H11	110.155
C1	C5	H12	110.155	C2	C6	C4	179.620
C3	C4	C6	178.529	C3	C5	H11	108.721
C3	C5	H12	108.721	C4	C3	C5	113.429
C4	C3	H13	109.832	C4	C3	H14	109.832
C5	C1	H7	111.172	C5	C1	H9	111.335
C5	C1	H10	111.335	C5	C3	H13	108.972
C5	C3	H14	108.972	C6	C2	H8	111.543
C6	C2	H15	111.604	C6	C2	H16	111.604
H7	C1	H9	107.653	H7	C1	H10	107.653
H8	C2	H15	107.268	H8	C2	H16	107.268
H9	C1	H10	107.503	H11	C5	H12	106.288
H13	C3	H14	105.494	H15	C2	H16	107.301

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.342
2	C	-0.479
3	C	-0.322
4	C	0.064
5	C	-0.112
6	C	0.118
7	H	0.097
8	H	0.129
9	H	0.100
10	H	0.100
11	H	0.090
12	H	0.090
13	H	0.104
14	H	0.104
15	H	0.129
16	H	0.129

	x	y	z	Total
	-0.125	-0.091	0.000	0.155
CHELPG
AIM
ESP

	x	y	z
x	10.025	-3.411	0.000
y	-3.411	12.859	0.000
z	0.000	0.000	7.347

<r²>	297.359
(<r²>)^1/2	17.244

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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