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	hartrees
Energy at 0K	-232.994690
Energy at 298.15K	-233.003747
HF Energy	-232.994690
Nuclear repulsion energy	205.751217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3049	0.00
2	A	3067	3039	8.73
3	A	2998	2971	0.00
4	A	2991	2964	23.49
5	A	2966	2939	22.62
6	A	2305	2284	0.15
7	A	1523	1509	1.41
8	A	1514	1500	0.00
9	A	1488	1475	7.01
10	A	1408	1395	10.34
11	A	1329	1317	0.90
12	A	1293	1281	0.00
13	A	1097	1087	0.00
14	A	1082	1072	0.21
15	A	963	955	0.44
16	A	781	774	0.00
17	A	678	672	0.09
18	A	429	425	6.12
19	A	404	400	0.00
20	A	225	223	0.00
21	A	86	85	1.86
22	A	10	10	0.00
23	B	3077	3049	42.97
24	B	3066	3038	46.08
25	B	2997	2970	15.75
26	B	2991	2963	27.42
27	B	2966	2939	22.94
28	B	1522	1508	6.34
29	B	1515	1501	16.43
30	B	1487	1474	0.18
31	B	1408	1395	0.00
32	B	1321	1309	30.12
33	B	1298	1286	1.09
34	B	1149	1138	4.03
35	B	1112	1102	1.13
36	B	1053	1044	9.92
37	B	908	899	1.37
38	B	785	778	10.58
39	B	561	555	1.47
40	B	283	281	4.32
41	B	213	211	0.31
42	B	153	151	4.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	-0.591
C2	-0.000	-0.610	-0.591
C3	0.000	2.079	-0.561
C4	-0.000	-2.079	-0.561
C5	0.000	2.630	0.893
C6	-0.000	-2.630	0.893
H7	0.891	2.461	-1.098
H8	-0.890	2.462	-1.099
H9	-0.891	-2.461	-1.098
H10	0.890	-2.462	-1.099
H11	0.000	3.735	0.885
H12	-0.895	2.278	1.432
H13	0.895	2.277	1.432
H14	-0.000	-3.735	0.885
H15	0.895	-2.278	1.432
H16	-0.895	-2.277	1.432

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2209	1.4692	2.6899	2.5069	3.5647	2.1160	2.1160	3.2385	3.2386	3.4554	2.7702	2.7701	4.5890	3.6381	3.6379
C2	1.2209		2.6899	1.4692	3.5647	2.5069	3.2385	3.2386	2.1160	2.1160	4.5890	3.6381	3.6379	3.4554	2.7702	2.7701
C3	1.4692	2.6899		4.1586	1.5556	4.9293	1.1081	1.1081	4.6585	4.6586	2.1983	2.1940	2.1941	5.9911	4.8742	4.8741
C4	2.6899	1.4692	4.1586		4.9293	1.5556	4.6585	4.6586	1.1081	1.1081	5.9911	4.8742	4.8741	2.1983	2.1940	2.1941
C5	2.5069	3.5647	1.5556	4.9293		5.2609	2.1884	2.1884	5.5396	5.5400	1.1041	1.1027	1.1027	6.3649	5.0182	5.0177
C6	3.5647	2.5069	4.9293	1.5556	5.2609		5.5396	5.5400	2.1884	2.1884	6.3649	5.0182	5.0177	1.1041	1.1027	1.1027
H7	2.1160	3.2385	1.1081	4.6585	2.1884	5.5396		1.7814	5.2356	4.9232	2.5197	3.1026	2.5371	6.5665	5.3722	5.6612
H8	2.1160	3.2386	1.1081	4.6586	2.1884	5.5400	1.7814		4.9232	5.2356	2.5197	2.5371	3.1026	6.5668	5.6617	5.3727
H9	3.2385	2.1160	4.6585	1.1081	5.5396	2.1884	5.2356	4.9232		1.7814	6.5665	5.3722	5.6612	2.5197	3.1026	2.5371
H10	3.2386	2.1160	4.6586	1.1081	5.5400	2.1884	4.9232	5.2356	1.7814		6.5668	5.6617	5.3727	2.5197	2.5371	3.1026
H11	3.4554	4.5890	2.1983	5.9911	1.1041	6.3649	2.5197	2.5197	6.5665	6.5668		1.7952	1.7952	7.4690	6.1031	6.1027
H12	2.7702	3.6381	2.1940	4.8742	1.1027	5.0182	3.1026	2.5371	5.3722	5.6617	1.7952		1.7903	6.1031	4.8950	4.5552
H13	2.7701	3.6379	2.1941	4.8741	1.1027	5.0177	2.5371	3.1026	5.6612	5.3727	1.7952	1.7903		6.1027	4.5552	4.8938
H14	4.5890	3.4554	5.9911	2.1983	6.3649	1.1041	6.5665	6.5668	2.5197	2.5197	7.4690	6.1031	6.1027		1.7952	1.7952
H15	3.6381	2.7702	4.8742	2.1940	5.0182	1.1027	5.3722	5.6617	3.1026	2.5371	6.1031	4.8950	4.5552	1.7952		1.7903
H16	3.6379	2.7701	4.8741	2.1941	5.0177	1.1027	5.6612	5.3727	2.5371	3.1026	6.1027	4.5552	4.8938	1.7952	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.836	C1	C3	C5	111.912
C1	C3	H7	109.577	C1	C3	H8	109.577
C2	C1	C3	178.836	C2	C4	C6	111.912
C2	C4	H9	109.577	C2	C4	H10	109.577
C3	C5	H11	110.331	C3	C5	H12	110.083
C3	C5	H13	110.084	C4	C6	H14	110.331
C4	C6	H15	110.083	C4	C6	H16	110.084
C5	C3	H7	109.331	C5	C3	H8	109.332
C6	C4	H9	109.331	C6	C4	H10	109.332
H7	C3	H8	106.986	H9	C4	H10	106.986
H11	C5	H12	108.877	H11	C5	H13	108.877
H12	C5	H13	108.548	H14	C6	H15	108.877
H14	C6	H16	108.877	H15	C6	H15	0.000

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

using model chemistry: PBEPBEultrafine/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	0.033
2	C	0.033
3	C	-0.564
4	C	-0.564
5	C	-0.577
6	C	-0.577
7	H	0.238
8	H	0.238
9	H	0.238
10	H	0.238
11	H	0.201
12	H	0.215
13	H	0.215
14	H	0.201
15	H	0.215
16	H	0.215

<r²>	273.496
(<r²>)^1/2	16.538

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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