CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-237.178660
Energy at 298.15K	-237.193690
HF Energy	-237.178660
Nuclear repulsion energy	262.397242

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	2993	0.00
2	A_g	3082	2967	0.00
3	A_g	3026	2913	0.00
4	A_g	2972	2861	0.00
5	A_g	1524	1467	0.00
6	A_g	1506	1450	0.00
7	A_g	1427	1373	0.00
8	A_g	1374	1323	0.00
9	A_g	1213	1168	0.00
10	A_g	1194	1149	0.00
11	A_g	944	909	0.00
12	A_g	756	728	0.00
13	A_g	500	481	0.00
14	A_g	378	364	0.00
15	A_g	235	227	0.00
16	A_u	3109	2993	62.78
17	A_u	3076	2961	2.18
18	A_u	3020	2907	42.30
19	A_u	1505	1449	4.61
20	A_u	1486	1431	1.45
21	A_u	1405	1352	9.58
22	A_u	1341	1291	3.45
23	A_u	1075	1035	3.24
24	A_u	973	937	0.13
25	A_u	932	897	1.57
26	A_u	293	282	0.00
27	A_u	200	192	0.01
28	A_u	61	58	0.00
29	B_g	3094	2978	0.00
30	B_g	3076	2961	0.00
31	B_g	3019	2906	0.00
32	B_g	1493	1438	0.00
33	B_g	1488	1432	0.00
34	B_g	1399	1347	0.00
35	B_g	1357	1306	0.00
36	B_g	1171	1127	0.00
37	B_g	961	925	0.00
38	B_g	925	890	0.00
39	B_g	425	409	0.00
40	B_g	198	191	0.00
41	B_u	3097	2981	75.10
42	B_u	3083	2968	143.64
43	B_u	3024	2911	75.28
44	B_u	2987	2875	31.04
45	B_u	1511	1454	20.01
46	B_u	1504	1447	15.12
47	B_u	1420	1367	13.97
48	B_u	1313	1264	5.05
49	B_u	1178	1134	8.16
50	B_u	1005	967	4.64
51	B_u	868	835	1.41
52	B_u	410	394	0.04
53	B_u	352	339	0.10
54	B_u	216	208	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41143.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 39604.9 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 B3LYP/Def2TZVPP

A	B	C
0.14080	0.09583	0.06238

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.229	0.752	0.000
C2	0.229	-0.752	0.000
H3	-1.327	0.751	0.000
H4	1.327	-0.751	0.000
C5	0.229	1.547	1.232
C6	0.229	1.547	-1.232
C7	-0.229	-1.547	1.232
C8	-0.229	-1.547	-1.232
H9	1.315	1.673	1.227
H10	1.315	1.673	-1.227
H11	-1.315	-1.673	1.227
H12	-1.315	-1.673	-1.227
H13	-0.211	2.546	1.233
H14	-0.042	1.084	2.176
H15	-0.211	2.546	-1.233
H16	-0.042	1.084	-2.176
H17	0.211	-2.546	1.233
H18	0.042	-1.084	2.176
H19	0.211	-2.546	-1.233
H20	0.042	-1.084	-2.176

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		1.5720	1.0985	2.1638	1.5359	1.5359	2.6083	2.6083	2.1765	2.1765	2.9267	2.9267	2.1775	2.2096	2.1775	2.2096	3.5487	2.8604	3.5487	2.8604
C2	1.5720		2.1638	1.0985	2.6083	2.6083	1.5359	1.5359	2.9267	2.9267	2.1765	2.1765	3.5487	2.8604	3.5487	2.8604	2.1775	2.2096	2.1775	2.2096
H3	1.0985	2.1638		3.0507	2.1383	2.1383	2.8297	2.8297	3.0556	3.0556	2.7173	2.7173	2.4472	2.5496	2.4472	2.5496	3.8424	3.1593	3.8424	3.1593
H4	2.1638	1.0985	3.0507		2.8297	2.8297	2.1383	2.1383	2.7173	2.7173	3.0556	3.0556	3.8424	3.1593	3.8424	3.1593	2.4472	2.5496	2.4472	2.5496
C5	1.5359	2.6083	2.1383	2.8297		2.4631	3.1282	3.9816	1.0933	2.6904	3.5715	4.3357	1.0918	1.0865	2.6959	3.4499	4.0936	2.8023	4.7785	4.3098
C6	1.5359	2.6083	2.1383	2.8297	2.4631		3.9816	3.1282	2.6904	1.0933	4.3357	3.5715	2.6959	3.4499	1.0918	1.0865	4.7785	4.3098	4.0936	2.8023
C7	2.6083	1.5359	2.8297	2.1383	3.1282	3.9816		2.4631	3.5715	4.3357	1.0933	2.6904	4.0936	2.8023	4.7785	4.3098	1.0918	1.0865	2.6959	3.4499
C8	2.6083	1.5359	2.8297	2.1383	3.9816	3.1282	2.4631		4.3357	3.5715	2.6904	1.0933	4.7785	4.3098	4.0936	2.8023	2.6959	3.4499	1.0918	1.0865
H9	2.1765	2.9267	3.0556	2.7173	1.0933	2.6904	3.5715	4.3357		2.4532	4.2563	4.9127	1.7585	1.7578	3.0239	3.7106	4.3615	3.1823	5.0074	4.5613
H10	2.1765	2.9267	3.0556	2.7173	2.6904	1.0933	4.3357	3.5715	2.4532		4.9127	4.2563	3.0239	3.7106	1.7585	1.7578	5.0074	4.5613	4.3615	3.1823
H11	2.9267	2.1765	2.7173	3.0556	3.5715	4.3357	1.0933	2.6904	4.2563	4.9127		2.4532	4.3615	3.1823	5.0074	4.5613	1.7585	1.7578	3.0239	3.7106
H12	2.9267	2.1765	2.7173	3.0556	4.3357	3.5715	2.6904	1.0933	4.9127	4.2563	2.4532		5.0074	4.5613	4.3615	3.1823	3.0239	3.7106	1.7585	1.7578
H13	2.1775	3.5487	2.4472	3.8424	1.0918	2.6959	4.0936	4.7785	1.7585	3.0239	4.3615	5.0074		1.7480	2.4668	3.7139	5.1102	3.7596	5.6744	4.9872
H14	2.2096	2.8604	2.5496	3.1593	1.0865	3.4499	2.8023	4.3098	1.7578	3.7106	3.1823	4.5613	1.7480		3.7139	4.3528	3.7596	2.1702	4.9872	4.8638
H15	2.1775	3.5487	2.4472	3.8424	2.6959	1.0918	4.7785	4.0936	3.0239	1.7585	5.0074	4.3615	2.4668	3.7139		1.7480	5.6744	4.9872	5.1102	3.7596
H16	2.2096	2.8604	2.5496	3.1593	3.4499	1.0865	4.3098	2.8023	3.7106	1.7578	4.5613	3.1823	3.7139	4.3528	1.7480		4.9872	4.8638	3.7596	2.1702
H17	3.5487	2.1775	3.8424	2.4472	4.0936	4.7785	1.0918	2.6959	4.3615	5.0074	1.7585	3.0239	5.1102	3.7596	5.6744	4.9872		1.7480	2.4668	3.7139
H18	2.8604	2.2096	3.1593	2.5496	2.8023	4.3098	1.0865	3.4499	3.1823	4.5613	1.7578	3.7106	3.7596	2.1702	4.9872	4.8638	1.7480		3.7139	4.3528
H19	3.5487	2.1775	3.8424	2.4472	4.7785	4.0936	2.6959	1.0918	5.0074	4.3615	3.0239	1.7585	5.6744	4.9872	5.1102	3.7596	2.4668	3.7139		1.7480
H20	2.8604	2.2096	3.1593	2.5496	4.3098	2.8023	3.4499	1.0865	4.5613	3.1823	3.7106	1.7578	4.9872	4.8638	3.7596	2.1702	3.7139	4.3528	1.7480

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	106.904	C1	C2	C7	114.117
C1	C2	C8	114.117	C1	C5	H9	110.619
C1	C5	H13	110.794	C1	C5	H14	113.728
C1	C6	H10	110.619	C1	C6	H15	110.794
C1	C6	H16	113.728	C2	C1	H3	106.904
C2	C1	C5	114.117	C2	C1	C6	114.117
C2	C7	H11	110.619	C2	C7	H17	110.794
C2	C7	H18	113.728	C2	C8	H12	110.619
C2	C8	H19	110.794	C2	C8	H20	113.728
H3	C1	C5	107.358	H3	C1	C6	107.358
H4	C2	C7	107.358	H4	C2	C8	107.358
C5	C1	C6	106.615	C7	C2	C8	106.615
H9	C5	H13	107.169	H9	C5	H14	107.490
H10	C6	H15	107.169	H10	C6	H16	107.490
H11	C7	H17	107.169	H11	C7	H18	107.490
H12	C8	H19	107.169	H12	C8	H20	107.490
H13	C5	H14	106.736	H15	C6	H16	106.736
H17	C7	H18	106.736	H19	C8	H20	106.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.071
2	C	0.071
3	H	0.023
4	H	0.023
5	C	-0.277
6	C	-0.277
7	C	-0.277
8	C	-0.277
9	H	0.071
10	H	0.071
11	H	0.071
12	H	0.071
13	H	0.078
14	H	0.082
15	H	0.078
16	H	0.082
17	H	0.078
18	H	0.082
19	H	0.078
20	H	0.082

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	-42.041	-0.472	0.000
y	-0.472	-42.785	0.000
z	0.000	0.000	-43.127

Traceless
	x	y	z
x	0.915	-0.472	0.000
y	-0.472	-0.201	0.000
z	0.000	0.000	-0.714

Polar
3z²-r²	-1.428
x²-y²	0.744
xy	-0.472
xz	0.000
yz	0.000

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

	x	y	z
x	9.901	0.302	0.000
y	0.302	12.099	0.000
z	0.000	0.000	11.591

<r²> (average value of r²) Å²

<r²>	209.150
(<r²>)^1/2	14.462

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

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