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	hartrees
Energy at 0K	-233.327557
Energy at 298.15K	-233.337153
Nuclear repulsion energy	225.441297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3499	3376	56.36
2	A₁	3123	3013	54.29
3	A₁	3055	2948	20.77
4	A₁	2235	2157	1.83
5	A₁	1578	1523	9.82
6	A₁	1473	1421	1.86
7	A₁	1291	1246	30.37
8	A₁	889	858	0.90
9	A₁	687	663	0.97
10	A₁	385	371	0.48
11	A₂	3126	3016	0.00
12	A₂	1542	1488	0.00
13	A₂	1006	971	0.00
14	A₂	235	227	0.00
15	E	3131	3021	33.38
15	E	3131	3021	33.39
16	E	3115	3006	4.97
16	E	3115	3006	4.96
17	E	3048	2941	17.56
17	E	3048	2941	17.57
18	E	1564	1509	7.73
18	E	1564	1509	7.73
19	E	1549	1495	0.97
19	E	1549	1495	0.97
20	E	1444	1394	8.49
20	E	1444	1394	8.49
21	E	1247	1203	8.31
21	E	1247	1203	8.31
22	E	1084	1046	0.06
22	E	1084	1046	0.06
23	E	945	911	0.74
23	E	945	911	0.74
24	E	742	716	44.23
24	E	742	716	44.23
25	E	575	555	10.15
25	E	575	555	10.15
26	E	360	347	0.87
26	E	360	347	0.87
27	E	279	269	0.00
27	E	279	269	0.00
28	E	189	182	0.91
28	E	189	182	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.176
C2	0.000	0.000	-0.299
C3	0.000	1.466	-0.810
C4	1.269	-0.733	-0.810
C5	-1.269	-0.733	-0.810
C6	0.000	0.000	2.383
H7	0.000	0.000	3.445
H8	0.000	1.473	-1.906
H9	1.275	-0.736	-1.906
H10	-1.275	-0.736	-1.906
H11	-0.890	1.993	-0.452
H12	0.890	1.993	-0.452
H13	2.171	-0.226	-0.452
H14	1.281	-1.767	-0.452
H15	-1.281	-1.767	-0.452
H16	-2.171	-0.226	-0.452

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4752	2.4684	2.4684	2.4684	1.2072	2.2685	3.4161	3.4161	3.4161	2.7234	2.7234	2.7234	2.7234	2.7234	2.7234
C2	1.4752		1.5523	1.5523	1.5523	2.6824	3.7438	2.1799	2.1799	2.1799	2.1882	2.1882	2.1882	2.1882	2.1882	2.1882
C3	2.4684	1.5523		2.5388	2.5388	3.5136	4.5000	1.0963	2.7709	2.7709	1.0946	1.0946	2.7755	3.4960	3.4960	2.7755
C4	2.4684	1.5523	2.5388		2.5388	3.5136	4.5000	2.7709	1.0963	2.7709	3.4960	2.7755	1.0946	1.0946	2.7755	3.4960
C5	2.4684	1.5523	2.5388	2.5388		3.5136	4.5000	2.7709	2.7709	1.0963	2.7755	3.4960	3.4960	2.7755	1.0946	1.0946
C6	1.2072	2.6824	3.5136	3.5136	3.5136		1.0614	4.5353	4.5353	4.5353	3.5785	3.5785	3.5785	3.5785	3.5785	3.5785
H7	2.2685	3.7438	4.5000	4.5000	4.5000	1.0614		5.5499	5.5499	5.5499	4.4667	4.4667	4.4667	4.4667	4.4667	4.4667
H8	3.4161	2.1799	1.0963	2.7709	2.7709	4.5353	5.5499		2.5509	2.5509	1.7823	1.7823	3.1166	3.7754	3.7754	3.1166
H9	3.4161	2.1799	2.7709	1.0963	2.7709	4.5353	5.5499	2.5509		2.5509	3.7754	3.1166	1.7823	1.7823	3.1166	3.7754
H10	3.4161	2.1799	2.7709	2.7709	1.0963	4.5353	5.5499	2.5509	2.5509		3.1166	3.7754	3.7754	3.1166	1.7823	1.7823
H11	2.7234	2.1882	1.0946	3.4960	2.7755	3.5785	4.4667	1.7823	3.7754	3.1166		1.7799	3.7808	4.3423	3.7808	2.5624
H12	2.7234	2.1882	1.0946	2.7755	3.4960	3.5785	4.4667	1.7823	3.1166	3.7754	1.7799		2.5624	3.7808	4.3423	3.7808
H13	2.7234	2.1882	2.7755	1.0946	3.4960	3.5785	4.4667	3.1166	1.7823	3.7754	3.7808	2.5624		1.7799	3.7808	4.3423
H14	2.7234	2.1882	3.4960	1.0946	2.7755	3.5785	4.4667	3.7754	1.7823	3.1166	4.3423	3.7808	1.7799		2.5624	3.7808
H15	2.7234	2.1882	3.4960	2.7755	1.0946	3.5785	4.4667	3.7754	3.1166	1.7823	3.7808	4.3423	3.7808	2.5624		1.7799
H16	2.7234	2.1882	2.7755	3.4960	1.0946	3.5785	4.4667	3.1166	3.7754	1.7823	2.5624	3.7808	4.3423	3.7808	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.215	C1	C2	C4	109.215
C1	C2	C5	109.215	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.581
C2	C3	H11	110.333	C2	C3	H12	110.333
C2	C4	H9	109.581	C2	C4	H13	110.333
C2	C4	H14	110.333	C2	C5	H10	109.581
C2	C5	H15	110.333	C2	C5	H16	110.333
C3	C2	C4	109.726	C3	C2	C5	109.726
C4	C2	C5	109.726	H8	C3	H11	108.885
H8	C3	H12	108.885	H9	C4	H13	108.885
H9	C4	H14	108.885	H10	C5	H15	108.885
H10	C5	H16	108.885	H11	C3	H12	108.789
H13	C4	H14	108.789	H15	C5	H16	108.789

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)

using model chemistry: B3LYP/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	ESP
1	C	0.240	-0.134
2	C	-0.356	0.608
3	C	-0.487	-0.528
4	C	-0.487	-0.519
5	C	-0.487	-0.512
6	C	-0.386	-0.389
7	H	0.236	0.279
8	H	0.184	0.129
9	H	0.184	0.127
10	H	0.184	0.124
11	H	0.196	0.139
12	H	0.196	0.138
13	H	0.196	0.136
14	H	0.196	0.135
15	H	0.196	0.134
16	H	0.196	0.134

	x	y	z	Total
	0.000	0.000	-0.648	0.648
CHELPG
AIM
ESP	0.001	-0.001	-0.653	0.653

<r²>	175.969
(<r²>)^1/2	13.265

All results from a given calculation for C6H10 (1-Butyne, 3,3-dimethyl-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)