CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-42.329402
Energy at 298.15K	-42.344332
Nuclear repulsion energy	149.908311

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3122	3015	0.00
2	A_g	3098	2991	0.00
3	A_g	3035	2931	0.00
4	A_g	3004	2901	0.00
5	A_g	1528	1476	0.00
6	A_g	1504	1453	0.00
7	A_g	1421	1372	0.00
8	A_g	1380	1332	0.00
9	A_g	1203	1161	0.00
10	A_g	1183	1143	0.00
11	A_g	944	911	0.00
12	A_g	753	727	0.00
13	A_g	487	470	0.00
14	A_g	384	371	0.00
15	A_g	239	231	0.00
16	A_u	3120	3013	94.39
17	A_u	3091	2985	0.17
18	A_u	3030	2926	58.63
19	A_u	1509	1457	4.37
20	A_u	1484	1433	2.11
21	A_u	1405	1357	8.92
22	A_u	1326	1280	2.71
23	A_u	1075	1038	2.63
24	A_u	962	929	0.45
25	A_u	919	887	4.19
26	A_u	308	297	0.02
27	A_u	196	189	0.07
28	A_u	60	58	0.00
29	B_g	3105	2999	0.00
30	B_g	3091	2985	0.00
31	B_g	3028	2924	0.00
32	B_g	1494	1443	0.00
33	B_g	1488	1437	0.00
34	B_g	1402	1354	0.00
35	B_g	1338	1292	0.00
36	B_g	1161	1122	0.00
37	B_g	950	918	0.00
38	B_g	910	879	0.00
39	B_g	416	402	0.00
40	B_g	199	192	0.00
41	B_u	3110	3004	125.83
42	B_u	3100	2994	241.58
43	B_u	3032	2928	89.67
44	B_u	3017	2913	37.88
45	B_u	1513	1461	23.54
46	B_u	1502	1450	16.79
47	B_u	1415	1366	15.27
48	B_u	1294	1250	5.34
49	B_u	1165	1125	10.64
50	B_u	992	958	11.16
51	B_u	866	836	1.93
52	B_u	398	384	0.05
53	B_u	344	332	0.20
54	B_u	218	211	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41157.3 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 39745.6 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/CEP-31G*

A	B	C
0.13813	0.09391	0.06124

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.781	0.000
C2	0.000	-0.781	0.000
H3	-1.056	1.116	0.000
H4	1.056	-1.116	0.000
C5	0.693	1.364	1.261
C6	0.693	1.364	-1.261
C7	-0.693	-1.364	1.261
C8	-0.693	-1.364	-1.261
H9	1.732	0.995	1.343
H10	1.732	0.995	-1.343
H11	-1.732	-0.995	1.343
H12	-1.732	-0.995	-1.343
H13	0.735	2.466	1.208
H14	0.166	1.098	2.193
H15	0.735	2.466	-1.208
H16	0.166	1.098	-2.193
H17	-0.735	-2.466	1.208
H18	-0.166	-1.098	2.193
H19	-0.735	-2.466	-1.208
H20	-0.166	-1.098	-2.193

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		1.5627	1.1078	2.1712	1.5525	1.5525	2.5833	2.5833	2.2021	2.2021	2.8212	2.8212	2.1998	2.2218	2.1998	2.2218	3.5422	2.8930	3.5422	2.8930
C2	1.5627		2.1712	1.1078	2.5833	2.5833	1.5525	1.5525	2.8212	2.8212	2.2021	2.2021	3.5422	2.8930	3.5422	2.8930	2.1998	2.2218	2.1998	2.2218
H3	1.1078	2.1712		3.0726	2.1704	2.1704	2.8057	2.8057	3.0972	3.0972	2.5915	2.5915	2.5479	2.5105	2.5479	2.5105	3.7940	3.2408	3.7940	3.2408
H4	2.1712	1.1078	3.0726		2.8057	2.8057	2.1704	2.1704	2.5915	2.5915	3.0972	3.0972	3.7940	3.2408	3.7940	3.2408	2.5479	2.5105	2.5479	2.5105
C5	1.5525	2.5833	2.1704	2.8057		2.5226	3.0596	3.9655	1.1061	2.8282	3.3840	4.2693	1.1043	1.1024	2.7048	3.5040	4.0880	2.7693	4.7758	4.3281
C6	1.5525	2.5833	2.1704	2.8057	2.5226		3.9655	3.0596	2.8282	1.1061	4.2693	3.3840	2.7048	3.5040	1.1043	1.1024	4.7758	4.3281	4.0880	2.7693
C7	2.5833	1.5525	2.8057	2.1704	3.0596	3.9655		2.5226	3.3840	4.2693	1.1061	2.8282	4.0880	2.7693	4.7758	4.3281	1.1043	1.1024	2.7048	3.5040
C8	2.5833	1.5525	2.8057	2.1704	3.9655	3.0596	2.5226		4.2693	3.3840	2.8282	1.1061	4.7758	4.3281	4.0880	2.7693	2.7048	3.5040	1.1043	1.1024
H9	2.2021	2.8212	3.0972	2.5915	1.1061	2.8282	3.3840	4.2693		2.6859	3.9952	4.8141	1.7825	1.7847	3.1094	3.8684	4.2526	2.9510	4.9574	4.5263
H10	2.2021	2.8212	3.0972	2.5915	2.8282	1.1061	4.2693	3.3840	2.6859		4.8141	3.9952	3.1094	3.8684	1.7825	1.7847	4.9574	4.5263	4.2526	2.9510
H11	2.8212	2.2021	2.5915	3.0972	3.3840	4.2693	1.1061	2.8282	3.9952	4.8141		2.6859	4.2526	2.9510	4.9574	4.5263	1.7825	1.7847	3.1094	3.8684
H12	2.8212	2.2021	2.5915	3.0972	4.2693	3.3840	2.8282	1.1061	4.8141	3.9952	2.6859		4.9574	4.5263	4.2526	2.9510	3.1094	3.8684	1.7825	1.7847
H13	2.1998	3.5422	2.5479	3.7940	1.1043	2.7048	4.0880	4.7758	1.7825	3.1094	4.2526	4.9574		1.7786	2.4167	3.7097	5.1469	3.8064	5.6861	5.0087
H14	2.2218	2.8930	2.5105	3.2408	1.1024	3.5040	2.7693	4.3281	1.7847	3.8684	2.9510	4.5263	1.7786		3.7097	4.3855	3.8064	2.2220	5.0087	4.9163
H15	2.1998	3.5422	2.5479	3.7940	2.7048	1.1043	4.7758	4.0880	3.1094	1.7825	4.9574	4.2526	2.4167	3.7097		1.7786	5.6861	5.0087	5.1469	3.8064
H16	2.2218	2.8930	2.5105	3.2408	3.5040	1.1024	4.3281	2.7693	3.8684	1.7847	4.5263	2.9510	3.7097	4.3855	1.7786		5.0087	4.9163	3.8064	2.2220
H17	3.5422	2.1998	3.7940	2.5479	4.0880	4.7758	1.1043	2.7048	4.2526	4.9574	1.7825	3.1094	5.1469	3.8064	5.6861	5.0087		1.7786	2.4167	3.7097
H18	2.8930	2.2218	3.2408	2.5105	2.7693	4.3281	1.1024	3.5040	2.9510	4.5263	1.7847	3.8684	3.8064	2.2220	5.0087	4.9163	1.7786		3.7097	4.3855
H19	3.5422	2.1998	3.7940	2.5479	4.7758	4.0880	2.7048	1.1043	4.9574	4.2526	3.1094	1.7825	5.6861	5.0087	5.1469	3.8064	2.4167	3.7097		1.7786
H20	2.8930	2.2218	3.2408	2.5105	4.3281	2.7693	3.5040	1.1024	4.5263	2.9510	3.8684	1.7847	5.0087	4.9163	3.8064	2.2220	3.7097	4.3855	1.7786

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	107.567	C1	C2	C7	112.047
C1	C2	C8	112.047	C1	C5	H9	110.733
C1	C5	H13	110.655	C1	C5	H14	112.520
C1	C6	H10	110.733	C1	C6	H15	110.655
C1	C6	H16	112.520	C2	C1	H3	107.567
C2	C1	C5	112.047	C2	C1	C6	112.047
C2	C7	H11	110.733	C2	C7	H17	110.655
C2	C7	H18	112.520	C2	C8	H12	110.733
C2	C8	H19	110.655	C2	C8	H20	112.520
H3	C1	C5	108.181	H3	C1	C6	108.181
H4	C2	C7	108.181	H4	C2	C8	108.181
C5	C1	C6	108.674	C7	C2	C8	108.674
H9	C5	H13	107.495	H9	C5	H14	107.823
H10	C6	H15	107.495	H10	C6	H16	107.823
H11	C7	H17	107.495	H11	C7	H18	107.823
H12	C8	H19	107.495	H12	C8	H20	107.823
H13	C5	H14	107.408	H15	C6	H16	107.408
H17	C7	H18	107.408	H19	C8	H20	107.408

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.007
2	C	-0.007
3	H	0.127
4	H	0.127
5	C	-0.517
6	C	-0.517
7	C	-0.517
8	C	-0.517
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.165
14	H	0.163
15	H	0.165
16	H	0.163
17	H	0.165
18	H	0.163
19	H	0.165
20	H	0.163

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	-40.841	-0.757	0.000
y	-0.757	-41.119	0.000
z	0.000	0.000	-42.112

Traceless
	x	y	z
x	0.774	-0.757	0.000
y	-0.757	0.358	0.000
z	0.000	0.000	-1.132

Polar
3z²-r²	-2.264
x²-y²	0.278
xy	-0.757
xz	0.000
yz	0.000

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

	x	y	z
x	8.781	0.921	0.000
y	0.921	10.063	0.000
z	0.000	0.000	10.165

<r²> (average value of r²) Å²

<r²>	178.011
(<r²>)^1/2	13.342

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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