CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-236.903059
Energy at 298.15K	-236.917885
HF Energy	-236.903059
Nuclear repulsion energy	259.460423

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3046	3021	0.00
2	A_g	3020	2996	0.00
3	A_g	2965	2941	0.00
4	A_g	2901	2877	0.00
5	A_g	1516	1504	0.00
6	A_g	1498	1486	0.00
7	A_g	1415	1403	0.00
8	A_g	1349	1338	0.00
9	A_g	1188	1178	0.00
10	A_g	1169	1159	0.00
11	A_g	916	909	0.00
12	A_g	734	728	0.00
13	A_g	486	482	0.00
14	A_g	373	370	0.00
15	A_g	232	230	0.00
16	A_u	3046	3021	71.90
17	A_u	3014	2990	1.64
18	A_u	2959	2935	45.17
19	A_u	1497	1485	3.64
20	A_u	1478	1466	0.63
21	A_u	1392	1381	2.48
22	A_u	1317	1306	7.62
23	A_u	1047	1039	2.55
24	A_u	952	944	0.08
25	A_u	915	907	1.76
26	A_u	291	289	0.01
27	A_u	196	194	0.03
28	A_u	58	58	0.00
29	B_g	3031	3006	0.00
30	B_g	3014	2990	0.00
31	B_g	2957	2934	0.00
32	B_g	1486	1474	0.00
33	B_g	1479	1467	0.00
34	B_g	1385	1373	0.00
35	B_g	1328	1317	0.00
36	B_g	1142	1133	0.00
37	B_g	940	932	0.00
38	B_g	908	900	0.00
39	B_g	411	408	0.00
40	B_g	196	195	0.00
41	B_u	3034	3009	91.74
42	B_u	3022	2997	162.35
43	B_u	2962	2938	72.24
44	B_u	2915	2891	43.33
45	B_u	1502	1490	11.57
46	B_u	1496	1484	11.92
47	B_u	1406	1395	6.39
48	B_u	1289	1279	10.97
49	B_u	1154	1145	9.42
50	B_u	986	978	5.35
51	B_u	842	835	1.89
52	B_u	400	397	0.06
53	B_u	344	342	0.17
54	B_u	212	210	0.05

Unscaled Zero Point Vibrational Energy (zpe) 40404.6 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 40077.4 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 BLYP/6-31G*

A	B	C
0.13775	0.09363	0.06097

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.762	0.000
C2	0.231	-0.762	0.000
H3	-1.342	0.761	0.000
H4	1.342	-0.761	0.000
C5	0.231	1.569	1.243
C6	0.231	1.569	-1.243
C7	-0.231	-1.569	1.243
C8	-0.231	-1.569	-1.243
H9	1.328	1.704	1.237
H10	1.328	1.704	-1.237
H11	-1.328	-1.704	1.237
H12	-1.328	-1.704	-1.237
H13	-0.219	2.577	1.247
H14	-0.035	1.102	2.201
H15	-0.219	2.577	-1.247
H16	-0.035	1.102	-2.201
H17	0.219	-2.577	1.247
H18	0.035	-1.102	2.201
H19	0.219	-2.577	-1.247
H20	0.035	-1.102	-2.201

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		1.5922	1.1110	2.1898	1.5524	1.5524	2.6415	2.6415	2.2017	2.2017	2.9687	2.9687	2.2022	2.2355	2.2022	2.2355	3.5922	2.8963	3.5922	2.8963
C2	1.5922		2.1898	1.1110	2.6415	2.6415	1.5524	1.5524	2.9687	2.9687	2.2017	2.2017	3.5922	2.8963	3.5922	2.8963	2.2022	2.2355	2.2022	2.2355
H3	1.1110	2.1898		3.0861	2.1615	2.1615	2.8653	2.8653	3.0898	3.0898	2.7583	2.7583	2.4722	2.5822	2.4722	2.5822	3.8905	3.1957	3.8905	3.1957
H4	2.1898	1.1110	3.0861		2.8653	2.8653	2.1615	2.1615	2.7583	2.7583	3.0898	3.0898	3.8905	3.1957	3.8905	3.1957	2.4722	2.5822	2.4722	2.5822
C5	1.5524	2.6415	2.1615	2.8653		2.4855	3.1721	4.0298	1.1050	2.7144	3.6256	4.3922	1.1036	1.0984	2.7238	3.4851	4.1456	2.8446	4.8361	4.3625
C6	1.5524	2.6415	2.1615	2.8653	2.4855		4.0298	3.1721	2.7144	1.1050	4.3922	3.6256	2.7238	3.4851	1.1036	1.0984	4.8361	4.3625	4.1456	2.8446
C7	2.6415	1.5524	2.8653	2.1615	3.1721	4.0298		2.4855	3.6256	4.3922	1.1050	2.7144	4.1456	2.8446	4.8361	4.3625	1.1036	1.0984	2.7238	3.4851
C8	2.6415	1.5524	2.8653	2.1615	4.0298	3.1721	2.4855		4.3922	3.6256	2.7144	1.1050	4.8361	4.3625	4.1456	2.8446	2.7238	3.4851	1.1036	1.0984
H9	2.2017	2.9687	3.0898	2.7583	1.1050	2.7144	3.6256	4.3922		2.4731	4.3209	4.9785	1.7762	1.7746	3.0537	3.7462	4.4219	3.2368	5.0719	4.6219
H10	2.2017	2.9687	3.0898	2.7583	2.7144	1.1050	4.3922	3.6256	2.4731		4.9785	4.3209	3.0537	3.7462	1.7762	1.7746	5.0719	4.6219	4.4219	3.2368
H11	2.9687	2.2017	2.7583	3.0898	3.6256	4.3922	1.1050	2.7144	4.3209	4.9785		2.4731	4.4219	3.2368	5.0719	4.6219	1.7762	1.7746	3.0537	3.7462
H12	2.9687	2.2017	2.7583	3.0898	4.3922	3.6256	2.7144	1.1050	4.9785	4.3209	2.4731		5.0719	4.6219	4.4219	3.2368	3.0537	3.7462	1.7762	1.7746
H13	2.2022	3.5922	2.4722	3.8905	1.1036	2.7238	4.1456	4.8361	1.7762	3.0537	4.4219	5.0719		1.7653	2.4950	3.7547	5.1717	3.8087	5.7421	5.0485
H14	2.2355	2.8963	2.5822	3.1957	1.0984	3.4851	2.8446	4.3625	1.7746	3.7462	3.2368	4.6219	1.7653		3.7547	4.4014	3.8087	2.2055	5.0485	4.9231
H15	2.2022	3.5922	2.4722	3.8905	2.7238	1.1036	4.8361	4.1456	3.0537	1.7762	5.0719	4.4219	2.4950	3.7547		1.7653	5.7421	5.0485	5.1717	3.8087
H16	2.2355	2.8963	2.5822	3.1957	3.4851	1.0984	4.3625	2.8446	3.7462	1.7746	4.6219	3.2368	3.7547	4.4014	1.7653		5.0485	4.9231	3.8087	2.2055
H17	3.5922	2.2022	3.8905	2.4722	4.1456	4.8361	1.1036	2.7238	4.4219	5.0719	1.7762	3.0537	5.1717	3.8087	5.7421	5.0485		1.7653	2.4950	3.7547
H18	2.8963	2.2355	3.1957	2.5822	2.8446	4.3625	1.0984	3.4851	3.2368	4.6219	1.7746	3.7462	3.8087	2.2055	5.0485	4.9231	1.7653		3.7547	4.4014
H19	3.5922	2.2022	3.8905	2.4722	4.8361	4.1456	2.7238	1.1036	5.0719	4.4219	3.0537	1.7762	5.7421	5.0485	5.1717	3.8087	2.4950	3.7547		1.7653
H20	2.8963	2.2355	3.1957	2.5822	4.3625	2.8446	3.4851	1.0984	4.6219	3.2368	3.7462	1.7746	5.0485	4.9231	3.8087	2.2055	3.7547	4.4014	1.7653

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	106.856	C1	C2	C7	114.280
C1	C2	C8	114.280	C1	C5	H9	110.772
C1	C5	H13	110.893	C1	C5	H14	113.889
C1	C6	H10	110.772	C1	C6	H15	110.893
C1	C6	H16	113.889	C2	C1	H3	106.856
C2	C1	C5	114.280	C2	C1	C6	114.280
C2	C7	H11	110.772	C2	C7	H17	110.893
C2	C7	H18	113.889	C2	C8	H12	110.772
C2	C8	H19	110.893	C2	C8	H20	113.889
H3	C1	C5	107.337	H3	C1	C6	107.337
H4	C2	C7	107.337	H4	C2	C8	107.337
C5	C1	C6	106.364	C7	C2	C8	106.364
H9	C5	H13	107.072	H9	C5	H14	107.296
H10	C6	H15	107.072	H10	C6	H16	107.296
H11	C7	H17	107.072	H11	C7	H18	107.296
H12	C8	H19	107.072	H12	C8	H20	107.296
H13	C5	H14	106.581	H15	C6	H16	106.581
H17	C7	H18	106.581	H19	C8	H20	106.581

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.019
2	C	-0.019
3	H	0.095
4	H	0.095
5	C	-0.415
6	C	-0.415
7	C	-0.415
8	C	-0.415
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.123
13	H	0.123
14	H	0.130
15	H	0.123
16	H	0.130
17	H	0.123
18	H	0.130
19	H	0.123
20	H	0.130

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	-41.418	-0.320	0.000
y	-0.320	-41.945	0.000
z	0.000	0.000	-42.160

Traceless
	x	y	z
x	0.634	-0.320	0.000
y	-0.320	-0.156	0.000
z	0.000	0.000	-0.479

Polar
3z²-r²	-0.957
x²-y²	0.526
xy	-0.320
xz	0.000
yz	0.000

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

	x	y	z
x	8.747	0.196	0.000
y	0.196	10.748	0.000
z	0.000	0.000	10.076

<r²> (average value of r²) Å²

<r²>	212.858
(<r²>)^1/2	14.590

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

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

States and conformations

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