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	hartrees
Energy at 0K	-39.784634
Energy at 298.15K	-39.794230
Nuclear repulsion energy	110.925325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3014	108.16
2	A	3112	3014	1.44
3	A	3048	2952	42.29
4	A	3033	2938	48.47
5	A	3027	2931	86.25
6	A	3022	2927	13.52
7	A	2328	2254	0.12
8	A	1518	1470	12.35
9	A	1504	1457	1.07
10	A	1496	1449	2.09
11	A	1494	1447	11.55
12	A	1437	1391	0.80
13	A	1427	1382	6.19
14	A	1379	1335	2.76
15	A	1308	1267	6.49
16	A	1161	1124	3.25
17	A	1115	1080	7.15
18	A	1061	1027	1.31
19	A	1048	1015	1.32
20	A	894	866	5.16
21	A	753	729	0.20
22	A	483	468	1.84
23	A	325	314	0.16
24	A	262	254	9.46
25	A	91	88	2.29
26	A	3120	3021	155.87
27	A	3112	3014	30.38
28	A	3090	2992	1.10
29	A	3064	2967	8.59
30	A	1512	1464	10.88
31	A	1494	1446	11.05
32	A	1316	1275	0.02
33	A	1255	1216	0.00
34	A	1112	1077	1.38
35	A	1053	1020	1.55
36	A	862	835	0.45
37	A	744	720	7.32
38	A	312	302	0.55
39	A	231	224	0.22
40	A	205	199	12.52
41	A	75	73	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.333	-2.789	0.000
C2	-1.920	2.862	0.000
C3	0.986	-0.231	0.000
C4	0.000	0.893	0.000
C5	0.293	-1.634	0.000
C6	-0.887	1.780	0.000
H7	0.835	-3.774	0.000
H8	-2.938	2.433	0.000
H9	1.983	-2.738	0.893
H10	1.983	-2.738	-0.893
H11	-0.363	-1.709	-0.886
H12	-0.363	-1.709	0.886
H13	1.642	-0.149	-0.887
H14	1.642	-0.149	0.887
H15	-1.821	3.503	0.893
H16	-1.821	3.503	-0.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.5198	2.5811	3.9156	1.5541	5.0797	1.1037	6.7459	1.1057	1.1057	2.1966	2.1966	2.8021	2.8021	7.0941	7.0941
C2	6.5198		4.2440	2.7499	5.0105	1.4957	7.1852	1.1043	6.8838	6.8838	4.9091	4.9091	4.7475	4.7475	1.1041	1.1041
C3	2.5811	4.2440		1.4954	1.5645	2.7484	3.5464	4.7431	2.8417	2.8417	2.1881	2.1881	1.1060	1.1060	4.7559	4.7559
C4	3.9156	2.7499	1.4954		2.5436	1.2544	4.7415	3.3172	4.2325	4.2325	2.7724	2.7724	2.1373	2.1373	3.3051	3.3051
C5	1.5541	5.0105	1.5645	2.5436		3.6121	2.2083	5.1940	2.2074	2.2074	1.1047	1.1047	2.1934	2.1934	5.6257	5.6257
C6	5.0797	1.4957	2.7484	1.2544	3.6121		5.8155	2.1527	5.4265	5.4265	3.6379	3.6379	3.3019	3.3019	2.1534	2.1534
H7	1.1037	7.1852	3.5464	4.7415	2.2083	5.8155		7.2643	1.7853	1.7853	2.5468	2.5468	3.8185	3.8185	7.7979	7.7979
H8	6.7459	1.1043	4.7431	3.3172	5.1940	2.1527	7.2643		7.1939	7.1939	4.9572	4.9572	5.3319	5.3319	1.7862	1.7862
H9	1.1057	6.8838	2.8417	4.2325	2.2074	5.4265	1.7853	7.1939		1.7859	3.1184	2.5612	3.1603	2.6116	7.3085	7.5236
H10	1.1057	6.8838	2.8417	4.2325	2.2074	5.4265	1.7853	7.1939	1.7859		2.5612	3.1184	2.6116	3.1603	7.5236	7.3085
H11	2.1966	4.9091	2.1881	2.7724	1.1047	3.6379	2.5468	4.9572	3.1184	2.5612		1.7721	2.5401	3.0976	5.6967	5.4117
H12	2.1966	4.9091	2.1881	2.7724	1.1047	3.6379	2.5468	4.9572	2.5612	3.1184	1.7721		3.0976	2.5401	5.4117	5.6967
H13	2.8021	4.7475	1.1060	2.1373	2.1934	3.3019	3.8185	5.3319	3.1603	2.6116	2.5401	3.0976		1.7733	5.3379	5.0324
H14	2.8021	4.7475	1.1060	2.1373	2.1934	3.3019	3.8185	5.3319	2.6116	3.1603	3.0976	2.5401	1.7733		5.0324	5.3379
H15	7.0941	1.1041	4.7559	3.3051	5.6257	2.1534	7.7979	1.7862	7.3085	7.5236	5.6967	5.4117	5.3379	5.0324		1.7867
H16	7.0941	1.1041	4.7559	3.3051	5.6257	2.1534	7.7979	1.7862	7.5236	7.3085	5.4117	5.6967	5.0324	5.3379	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.714	C1	C5	H11	110.264
C1	C5	H12	110.264	C2	C6	C4	178.734
C3	C4	C6	176.281	C3	C5	H11	108.899
C3	C5	H12	108.899	C4	C3	C5	112.441
C4	C3	H13	109.582	C4	C3	H14	109.582
C5	C1	H7	111.243	C5	C1	H9	111.051
C5	C1	H10	111.051	C5	C3	H13	109.239
C5	C3	H14	109.239	C6	C2	H8	110.884
C6	C2	H15	110.947	C6	C2	H16	110.947
H7	C1	H9	107.809	H7	C1	H10	107.809
H8	C2	H15	107.960	H8	C2	H16	107.960
H9	C1	H10	107.717	H11	C5	H12	106.653
H13	C3	H14	106.585	H15	C2	H16	108.016

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

using model chemistry: B3LYP/CEP-31G

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	-0.370
2	C	0.294
3	C	0.575
4	C	-0.740
5	C	-0.277
6	C	-0.853
7	H	0.181
8	H	0.145
9	H	0.120
10	H	0.120
11	H	0.133
12	H	0.133
13	H	0.123
14	H	0.123
15	H	0.147
16	H	0.147

	x	y	z	Total
	-0.159	-0.139	0.000	0.211
CHELPG
AIM
ESP

	x	y	z
x	9.695	-3.475	0.000
y	-3.475	11.690	0.000
z	0.000	0.000	6.467

<r²>	243.826
(<r²>)^1/2	15.615

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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