CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-236.740493
Energy at 298.15K	-236.755328
Nuclear repulsion energy	261.040580

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3071	3029	0.00
2	A_g	3049	3007	0.00
3	A_g	2977	2937	0.00
4	A_g	2923	2883	0.00
5	A_g	1487	1467	0.00
6	A_g	1469	1449	0.00
7	A_g	1383	1364	0.00
8	A_g	1331	1313	0.00
9	A_g	1179	1163	0.00
10	A_g	1160	1144	0.00
11	A_g	930	917	0.00
12	A_g	743	732	0.00
13	A_g	486	479	0.00
14	A_g	373	368	0.00
15	A_g	232	229	0.00
16	A_u	3071	3029	52.10
17	A_u	3045	3003	2.73
18	A_u	2973	2932	47.68
19	A_u	1466	1446	5.11
20	A_u	1446	1426	0.70
21	A_u	1363	1344	8.69
22	A_u	1296	1278	4.42
23	A_u	1065	1051	1.58
24	A_u	945	932	0.61
25	A_u	901	889	2.81
26	A_u	292	288	0.04
27	A_u	194	192	0.03
28	A_u	60	59	0.00
29	B_g	3060	3018	0.00
30	B_g	3045	3003	0.00
31	B_g	2971	2931	0.00
32	B_g	1455	1435	0.00
33	B_g	1446	1426	0.00
34	B_g	1358	1339	0.00
35	B_g	1308	1291	0.00
36	B_g	1147	1132	0.00
37	B_g	940	927	0.00
38	B_g	893	881	0.00
39	B_g	414	409	0.00
40	B_g	197	194	0.00
41	B_u	3063	3021	74.51
42	B_u	3050	3008	120.11
43	B_u	2974	2934	60.14
44	B_u	2938	2898	38.37
45	B_u	1473	1453	13.84
46	B_u	1465	1445	17.27
47	B_u	1376	1357	12.65
48	B_u	1263	1246	7.76
49	B_u	1145	1129	9.29
50	B_u	969	956	8.13
51	B_u	859	847	3.20
52	B_u	396	391	0.16
53	B_u	341	336	0.17
54	B_u	211	208	0.05

Unscaled Zero Point Vibrational Energy (zpe) 40333.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 39780.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G**

A	B	C
0.13938	0.09518	0.06193

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.742	0.000
C2	0.232	-0.742	0.000
H3	-1.343	0.733	0.000
H4	1.343	-0.733	0.000
C5	0.232	1.500	1.256
C6	0.232	1.500	-1.256
C7	-0.232	-1.500	1.256
C8	-0.232	-1.500	-1.256
H9	1.334	1.486	1.338
H10	1.334	1.486	-1.338
H11	-1.334	-1.486	1.338
H12	-1.334	-1.486	-1.338
H13	-0.080	2.557	1.211
H14	-0.179	1.074	2.184
H15	-0.080	2.557	-1.211
H16	-0.179	1.074	-2.184
H17	0.080	-2.557	1.211
H18	0.179	-1.074	2.184
H19	0.080	-2.557	-1.211
H20	0.179	-1.074	-2.184

Atom - Atom Distances (Å)

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5549	1.1104	2.1578	1.5389	1.5389	2.5699	2.5699	2.1904	2.1904	2.8225	2.8225	2.1872	2.2093	2.1872	2.2093	3.5280	2.8698	3.5280	2.8698
C2	1.5549		2.1578	1.1104	2.5699	2.5699	1.5389	1.5389	2.8225	2.8225	2.1904	2.1904	3.5280	2.8698	3.5280	2.8698	2.1872	2.2093	2.1872	2.2093
H3	1.1104	2.1578		3.0594	2.1558	2.1558	2.7922	2.7922	3.0860	3.0860	2.5908	2.5908	2.5274	2.4976	2.5274	2.4976	3.7834	3.2172	3.7834	3.2172
H4	2.1578	1.1104	3.0594		2.7922	2.7922	2.1558	2.1558	2.5908	2.5908	3.0860	3.0860	3.7834	3.2172	3.7834	3.2172	2.5274	2.4976	2.5274	2.4976
C5	1.5389	2.5699	2.1558	2.7922		2.5113	3.0365	3.9405	1.1050	2.8178	3.3733	4.2542	1.1028	1.1010	2.7015	3.4899	4.0605	2.7372	4.7507	4.2965
C6	1.5389	2.5699	2.1558	2.7922	2.5113		3.9405	3.0365	2.8178	1.1050	4.2542	3.3733	2.7015	3.4899	1.1028	1.1010	4.7507	4.2965	4.0605	2.7372
C7	2.5699	1.5389	2.7922	2.1558	3.0365	3.9405		2.5113	3.3733	4.2542	1.1050	2.8178	4.0605	2.7372	4.7507	4.2965	1.1028	1.1010	2.7015	3.4899
C8	2.5699	1.5389	2.7922	2.1558	3.9405	3.0365	2.5113		4.2542	3.3733	2.8178	1.1050	4.7507	4.2965	4.0605	2.7372	2.7015	3.4899	1.1028	1.1010
H9	2.1904	2.8225	3.0860	2.5908	1.1050	2.8178	3.3733	4.2542		2.6754	3.9942	4.8074	1.7789	1.7822	3.1054	3.8549	4.2348	2.9332	4.9409	4.5042
H10	2.1904	2.8225	3.0860	2.5908	2.8178	1.1050	4.2542	3.3733	2.6754		4.8074	3.9942	3.1054	3.8549	1.7789	1.7822	4.9409	4.5042	4.2348	2.9332
H11	2.8225	2.1904	2.5908	3.0860	3.3733	4.2542	1.1050	2.8178	3.9942	4.8074		2.6754	4.2348	2.9332	4.9409	4.5042	1.7789	1.7822	3.1054	3.8549
H12	2.8225	2.1904	2.5908	3.0860	4.2542	3.3733	2.8178	1.1050	4.8074	3.9942	2.6754		4.9409	4.5042	4.2348	2.9332	3.1054	3.8549	1.7789	1.7822
H13	2.1872	3.5280	2.5274	3.7834	1.1028	2.7015	4.0605	4.7507	1.7789	3.1054	4.2348	4.9409		1.7761	2.4218	3.7055	5.1165	3.7682	5.6607	4.9775
H14	2.2093	2.8698	2.4976	3.2172	1.1010	3.4899	2.7372	4.2965	1.7822	3.8549	2.9332	4.5042	1.7761		3.7055	4.3671	3.7682	2.1782	4.9775	4.8802
H15	2.1872	3.5280	2.5274	3.7834	2.7015	1.1028	4.7507	4.0605	3.1054	1.7789	4.9409	4.2348	2.4218	3.7055		1.7761	5.6607	4.9775	5.1165	3.7682
H16	2.2093	2.8698	2.4976	3.2172	3.4899	1.1010	4.2965	2.7372	3.8549	1.7822	4.5042	2.9332	3.7055	4.3671	1.7761		4.9775	4.8802	3.7682	2.1782
H17	3.5280	2.1872	3.7834	2.5274	4.0605	4.7507	1.1028	2.7015	4.2348	4.9409	1.7789	3.1054	5.1165	3.7682	5.6607	4.9775		1.7761	2.4218	3.7055
H18	2.8698	2.2093	3.2172	2.4976	2.7372	4.2965	1.1010	3.4899	2.9332	4.5042	1.7822	3.8549	3.7682	2.1782	4.9775	4.8802	1.7761		3.7055	4.3671
H19	3.5280	2.1872	3.7834	2.5274	4.7507	4.0605	2.7015	1.1028	4.9409	4.2348	3.1054	1.7789	5.6607	4.9775	5.1165	3.7682	2.4218	3.7055		1.7761
H20	2.8698	2.2093	3.2172	2.4976	4.2965	2.7372	3.4899	1.1010	4.5042	2.9332	3.8549	1.7822	4.9775	4.8802	3.7682	2.1782	3.7055	4.3671	1.7761

picture of Butane, 2,3-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	106.924	C1	C2	C7	112.335
C1	C2	C8	112.335	C1	C5	H9	110.815
C1	C5	H13	110.697	C1	C5	H14	112.576
C1	C6	H10	110.815	C1	C6	H15	110.697
C1	C6	H16	112.576	C2	C1	H3	106.924
C2	C1	C5	112.335	C2	C1	C6	112.335
C2	C7	H11	110.815	C2	C7	H17	110.697
C2	C7	H18	112.576	C2	C8	H12	110.815
C2	C8	H19	110.697	C2	C8	H20	112.576
H3	C1	C5	107.826	H3	C1	C6	107.826
H4	C2	C7	107.826	H4	C2	C8	107.826
C5	C1	C6	109.368	C7	C2	C8	109.368
H9	C5	H13	107.357	H9	C5	H14	107.779
H10	C6	H15	107.357	H10	C6	H16	107.779
H11	C7	H17	107.357	H11	C7	H18	107.779
H12	C8	H19	107.357	H12	C8	H20	107.779
H13	C5	H14	107.397	H15	C6	H16	107.397
H17	C7	H18	107.397	H19	C8	H20	107.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.065
3	H	0.097
4	H	0.097
5	C	-0.360
6	C	-0.360
7	C	-0.360
8	C	-0.360
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.112
14	H	0.117
15	H	0.112
16	H	0.117
17	H	0.112
18	H	0.117
19	H	0.112
20	H	0.117

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.186	-0.269	0.000
y	-0.269	-41.513	0.000
z	0.000	0.000	-41.784

Traceless
	x	y	z
x	0.463	-0.269	0.000
y	-0.269	-0.028	0.000
z	0.000	0.000	-0.435

Polar
3z²-r²	-0.870
x²-y²	0.327
xy	-0.269
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.878	0.212	0.000
y	0.212	10.917	0.000
z	0.000	0.000	10.250

<r²> (average value of r²) Å²

<r²>	209.986
(<r²>)^1/2	14.491

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)

using model chemistry: PBEPBE/6-31G**

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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All results from a given calculation for C6H14 (Butane, 2,3-dimethyl-)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)