CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-234.275428
Energy at 298.15K	-234.290027
Nuclear repulsion energy	258.637725

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3489	3114	0.00
2	A_g	3477	3103	0.00
3	A_g	3351	2991	0.00
4	A_g	3313	2956	0.00
5	A_g	1706	1523	0.00
6	A_g	1696	1513	0.00
7	A_g	1589	1418	0.00
8	A_g	1523	1359	0.00
9	A_g	1316	1175	0.00
10	A_g	1290	1152	0.00
11	A_g	1031	920	0.00
12	A_g	815	727	0.00
13	A_g	515	459	0.00
14	A_g	377	337	0.00
15	A_g	226	202	0.00
16	A_u	3488	3112	3.11
17	A_u	3476	3102	0.05
18	A_u	3313	2957	6.90
19	A_u	1697	1515	1.60
20	A_u	1685	1504	0.94
21	A_u	1571	1402	0.46
22	A_u	1468	1310	6.55
23	A_u	1180	1053	2.98
24	A_u	1060	946	0.69
25	A_u	1019	909	3.28
26	A_u	292	261	0.01
27	A_u	197	176	0.03
28	A_u	53	47	0.00
29	B_g	3482	3108	0.00
30	B_g	3476	3102	0.00
31	B_g	3310	2954	0.00
32	B_g	1690	1508	0.00
33	B_g	1685	1504	0.00
34	B_g	1568	1399	0.00
35	B_g	1483	1323	0.00
36	B_g	1270	1133	0.00
37	B_g	1045	932	0.00
38	B_g	1012	903	0.00
39	B_g	439	392	0.00
40	B_g	195	174	0.00
41	B_u	3484	3109	8.06
42	B_u	3477	3103	12.18
43	B_u	3363	3001	10.66
44	B_u	3310	2954	5.14
45	B_u	1695	1513	6.69
46	B_u	1693	1511	9.90
47	B_u	1581	1411	1.72
48	B_u	1421	1268	15.57
49	B_u	1275	1138	16.27
50	B_u	1093	975	10.31
51	B_u	944	842	1.95
52	B_u	413	369	0.21
53	B_u	359	321	0.70
54	B_u	207	185	0.03

Unscaled Zero Point Vibrational Energy (zpe) 45591.0 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 40685.4 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 B3LYP/STO-3G

A	B	C
0.13613	0.09322	0.06058

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.242	0.752	0.000
C2	0.242	-0.752	0.000
H3	-1.349	0.752	0.000
H4	1.349	-0.752	0.000
C5	0.242	1.518	1.274
C6	0.242	1.518	-1.274
C7	-0.242	-1.518	1.274
C8	-0.242	-1.518	-1.274
H9	1.339	1.485	1.354
H10	1.339	1.485	-1.354
H11	-1.339	-1.485	1.354
H12	-1.339	-1.485	-1.354
H13	-0.067	2.573	1.219
H14	-0.187	1.085	2.189
H15	-0.067	2.573	-1.219
H16	-0.187	1.085	-2.189
H17	0.067	-2.573	1.219
H18	0.187	-1.085	2.189
H19	0.067	-2.573	-1.219
H20	0.187	-1.085	-2.189

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		1.5798	1.1070	2.1885	1.5631	1.5631	2.6029	2.6029	2.2064	2.2064	2.8354	2.8354	2.1982	2.2148	2.1982	2.2148	3.5547	2.8894	3.5547	2.8894
C2	1.5798		2.1885	1.1070	2.6029	2.6029	1.5631	1.5631	2.8354	2.8354	2.2064	2.2064	3.5547	2.8894	3.5547	2.8894	2.1982	2.2148	2.1982	2.2148
H3	1.1070	2.1885		3.0877	2.1770	2.1770	2.8281	2.8281	3.0974	3.0974	2.6141	2.6141	2.5388	2.5004	2.5388	2.5004	3.8134	3.2437	3.8134	3.2437
H4	2.1885	1.1070	3.0877		2.8281	2.8281	2.1770	2.1770	2.6141	2.6141	3.0974	3.0974	3.8134	3.2437	3.8134	3.2437	2.5388	2.5004	2.5388	2.5004
C5	1.5631	2.6029	2.1770	2.8281		2.5484	3.0735	3.9926	1.1009	2.8482	3.3938	4.2917	1.1007	1.0992	2.7251	3.5165	4.0944	2.7589	4.7937	4.3323
C6	1.5631	2.6029	2.1770	2.8281	2.5484		3.9926	3.0735	2.8482	1.1009	4.2917	3.3938	2.7251	3.5165	1.1007	1.0992	4.7937	4.3323	4.0944	2.7589
C7	2.6029	1.5631	2.8281	2.1770	3.0735	3.9926		2.5484	3.3938	4.2917	1.1009	2.8482	4.0944	2.7589	4.7937	4.3323	1.1007	1.0992	2.7251	3.5165
C8	2.6029	1.5631	2.8281	2.1770	3.9926	3.0735	2.5484		4.2917	3.3938	2.8482	1.1009	4.7937	4.3323	4.0944	2.7589	2.7251	3.5165	1.1007	1.0992
H9	2.2064	2.8354	3.0974	2.6141	1.1009	2.8482	3.3938	4.2917		2.7076	3.9986	4.8291	1.7832	1.7852	3.1277	3.8783	4.2541	2.9369	4.9700	4.5254
H10	2.2064	2.8354	3.0974	2.6141	2.8482	1.1009	4.2917	3.3938	2.7076		4.8291	3.9986	3.1277	3.8783	1.7832	1.7852	4.9700	4.5254	4.2541	2.9369
H11	2.8354	2.2064	2.6141	3.0974	3.3938	4.2917	1.1009	2.8482	3.9986	4.8291		2.7076	4.2541	2.9369	4.9700	4.5254	1.7832	1.7852	3.1277	3.8783
H12	2.8354	2.2064	2.6141	3.0974	4.2917	3.3938	2.8482	1.1009	4.8291	3.9986	2.7076		4.9700	4.5254	4.2541	2.9369	3.1277	3.8783	1.7832	1.7852
H13	2.1982	3.5547	2.5388	3.8134	1.1007	2.7251	4.0944	4.7937	1.7832	3.1277	4.2541	4.9700		1.7803	2.4387	3.7210	5.1472	3.7922	5.6957	5.0058
H14	2.2148	2.8894	2.5004	3.2437	1.0992	3.5165	2.7589	4.3323	1.7852	3.8783	2.9369	4.5254	1.7803		3.7210	4.3781	3.7922	2.2012	5.0058	4.9003
H15	2.1982	3.5547	2.5388	3.8134	2.7251	1.1007	4.7937	4.0944	3.1277	1.7832	4.9700	4.2541	2.4387	3.7210		1.7803	5.6957	5.0058	5.1472	3.7922
H16	2.2148	2.8894	2.5004	3.2437	3.5165	1.0992	4.3323	2.7589	3.8783	1.7852	4.5254	2.9369	3.7210	4.3781	1.7803		5.0058	4.9003	3.7922	2.2012
H17	3.5547	2.1982	3.8134	2.5388	4.0944	4.7937	1.1007	2.7251	4.2541	4.9700	1.7832	3.1277	5.1472	3.7922	5.6957	5.0058		1.7803	2.4387	3.7210
H18	2.8894	2.2148	3.2437	2.5004	2.7589	4.3323	1.0992	3.5165	2.9369	4.5254	1.7852	3.8783	3.7922	2.2012	5.0058	4.9003	1.7803		3.7210	4.3781
H19	3.5547	2.1982	3.8134	2.5388	4.7937	4.0944	2.7251	1.1007	4.9700	4.2541	3.1277	1.7832	5.6957	5.0058	5.1472	3.7922	2.4387	3.7210		1.7803
H20	2.8894	2.2148	3.2437	2.5004	4.3323	2.7589	3.5165	1.0992	4.5254	2.9369	3.8783	1.7852	5.0058	4.9003	3.7922	2.2012	3.7210	4.3781	1.7803

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	107.787	C1	C2	C7	111.825
C1	C2	C8	111.825	C1	C5	H9	110.635
C1	C5	H13	110.007	C1	C5	H14	111.402
C1	C6	H10	110.635	C1	C6	H15	110.007
C1	C6	H16	111.402	C2	C1	H3	107.787
C2	C1	C5	111.825	C2	C1	C6	111.825
C2	C7	H11	110.635	C2	C7	H17	110.007
C2	C7	H18	111.402	C2	C8	H12	110.635
C2	C8	H19	110.007	C2	C8	H20	111.402
H3	C1	C5	108.019	H3	C1	C6	108.019
H4	C2	C7	108.019	H4	C2	C8	108.019
C5	C1	C6	109.213	C7	C2	C8	109.213
H9	C5	H13	108.182	H9	C5	H14	108.472
H10	C6	H15	108.182	H10	C6	H16	108.472
H11	C7	H17	108.182	H11	C7	H18	108.472
H12	C8	H19	108.182	H12	C8	H20	108.472
H13	C5	H14	108.043	H15	C6	H16	108.043
H17	C7	H18	108.043	H19	C8	H20	108.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.043
3	H	0.063
4	H	0.063
5	C	-0.219
6	C	-0.219
7	C	-0.219
8	C	-0.219
9	H	0.069
10	H	0.069
11	H	0.069
12	H	0.069
13	H	0.070
14	H	0.071
15	H	0.070
16	H	0.071
17	H	0.070
18	H	0.071
19	H	0.070
20	H	0.071

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	-38.380	-0.165	0.000
y	-0.165	-38.819	0.000
z	0.000	0.000	-39.101

Traceless
	x	y	z
x	0.580	-0.165	0.000
y	-0.165	-0.079	0.000
z	0.000	0.000	-0.501

Polar
3z²-r²	-1.003
x²-y²	0.439
xy	-0.165
xz	0.000
yz	0.000

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

	x	y	z
x	4.487	0.086	0.000
y	0.086	5.385	0.000
z	0.000	0.000	5.082

<r²> (average value of r²) Å²

<r²>	211.886
(<r²>)^1/2	14.556

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

using model chemistry: B3LYP/STO-3G

States and conformations

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

using model chemistry: B3LYP/STO-3G

States and conformations

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