CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-237.172511
Energy at 298.15K	-237.187588
Nuclear repulsion energy	262.380613

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3108	3004	0.00
2	A_g	3078	2975	0.00
3	A_g	3023	2923	0.00
4	A_g	2971	2872	0.00
5	A_g	1526	1475	0.00
6	A_g	1506	1456	0.00
7	A_g	1426	1379	0.00
8	A_g	1375	1329	0.00
9	A_g	1212	1171	0.00
10	A_g	1194	1154	0.00
11	A_g	941	910	0.00
12	A_g	754	728	0.00
13	A_g	497	481	0.00
14	A_g	383	370	0.00
15	A_g	239	231	0.00
16	A_u	3108	3004	66.26
17	A_u	3072	2969	1.23
18	A_u	3018	2917	40.48
19	A_u	1507	1457	4.09
20	A_u	1486	1436	1.79
21	A_u	1405	1358	8.86
22	A_u	1340	1296	3.61
23	A_u	1074	1038	3.26
24	A_u	973	941	0.17
25	A_u	931	900	1.67
26	A_u	305	294	0.00
27	A_u	198	192	0.01
28	A_u	60	58	0.00
29	B_g	3093	2990	0.00
30	B_g	3072	2969	0.00
31	B_g	3017	2916	0.00
32	B_g	1494	1444	0.00
33	B_g	1489	1439	0.00
34	B_g	1399	1352	0.00
35	B_g	1357	1312	0.00
36	B_g	1171	1131	0.00
37	B_g	959	927	0.00
38	B_g	924	893	0.00
39	B_g	425	411	0.00
40	B_g	202	195	0.00
41	B_u	3096	2993	71.00
42	B_u	3080	2977	149.40
43	B_u	3022	2921	80.92
44	B_u	2985	2886	29.24
45	B_u	1513	1462	18.47
46	B_u	1503	1453	15.68
47	B_u	1418	1371	13.87
48	B_u	1314	1270	5.35
49	B_u	1177	1138	8.02
50	B_u	1006	973	4.89
51	B_u	867	838	1.54
52	B_u	406	392	0.06
53	B_u	352	341	0.10
54	B_u	218	210	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41132.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 39758.2 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/cc-pVTZ

A	B	C
0.14076	0.09582	0.06237

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.774	0.000
C2	0.000	-0.774	0.000
H3	-1.049	1.095	0.000
H4	1.049	-1.095	0.000
C5	0.668	1.359	1.251
C6	0.668	1.359	-1.251
C7	-0.668	-1.359	1.251
C8	-0.668	-1.359	-1.251
H9	1.703	1.015	1.335
H10	1.703	1.015	-1.335
H11	-1.703	-1.015	1.335
H12	-1.703	-1.015	-1.335
H13	0.689	2.449	1.201
H14	0.150	1.085	2.169
H15	0.689	2.449	-1.201
H16	0.150	1.085	-2.169
H17	-0.689	-2.449	1.201
H18	-0.150	-1.085	2.169
H19	-0.689	-2.449	-1.201
H20	-0.150	-1.085	-2.169

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		1.5490	1.0971	2.1437	1.5341	1.5341	2.5620	2.5620	2.1773	2.1773	2.8081	2.8081	2.1726	2.1958	2.1726	2.1958	3.5081	2.8607	3.5081	2.8607
C2	1.5490		2.1437	1.0971	2.5620	2.5620	1.5341	1.5341	2.8081	2.8081	2.1773	2.1773	3.5081	2.8607	3.5081	2.8607	2.1726	2.1958	2.1726	2.1958
H3	1.0971	2.1437		3.0330	2.1414	2.1414	2.7806	2.7806	3.0601	3.0601	2.5810	2.5810	2.5094	2.4782	2.5094	2.4782	3.7590	3.2037	3.7590	3.2037
H4	2.1437	1.0971	3.0330		2.7806	2.7806	2.1414	2.1414	2.5810	2.5810	3.0601	3.0601	3.7590	3.2037	3.7590	3.2037	2.5094	2.4782	2.5094	2.4782
C5	1.5341	2.5620	2.1414	2.7806		2.5018	3.0293	3.9288	1.0934	2.8065	3.3567	4.2365	1.0912	1.0889	2.6829	3.4693	4.0431	2.7363	4.7280	4.2823
C6	1.5341	2.5620	2.1414	2.7806	2.5018		3.9288	3.0293	2.8065	1.0934	4.2365	3.3567	2.6829	3.4693	1.0912	1.0889	4.7280	4.2823	4.0431	2.7363
C7	2.5620	1.5341	2.7806	2.1414	3.0293	3.9288		2.5018	3.3567	4.2365	1.0934	2.8065	4.0431	2.7363	4.7280	4.2823	1.0912	1.0889	2.6829	3.4693
C8	2.5620	1.5341	2.7806	2.1414	3.9288	3.0293	2.5018		4.2365	3.3567	2.8065	1.0934	4.7280	4.2823	4.0431	2.7363	2.6829	3.4693	1.0912	1.0889
H9	2.1773	2.8081	3.0601	2.5810	1.0934	2.8065	3.3567	4.2365		2.6705	3.9649	4.7804	1.7614	1.7636	3.0846	3.8331	4.2117	2.9223	4.9144	4.4857
H10	2.1773	2.8081	3.0601	2.5810	2.8065	1.0934	4.2365	3.3567	2.6705		4.7804	3.9649	3.0846	3.8331	1.7614	1.7636	4.9144	4.4857	4.2117	2.9223
H11	2.8081	2.1773	2.5810	3.0601	3.3567	4.2365	1.0934	2.8065	3.9649	4.7804		2.6705	4.2117	2.9223	4.9144	4.4857	1.7614	1.7636	3.0846	3.8331
H12	2.8081	2.1773	2.5810	3.0601	4.2365	3.3567	2.8065	1.0934	4.7804	3.9649	2.6705		4.9144	4.4857	4.2117	2.9223	3.0846	3.8331	1.7614	1.7636
H13	2.1726	3.5081	2.5094	3.7590	1.0912	2.6829	4.0431	4.7280	1.7614	3.0846	4.2117	4.9144		1.7569	2.4012	3.6743	5.0881	3.7593	5.6262	4.9544
H14	2.1958	2.8607	2.4782	3.2037	1.0889	3.4693	2.7363	4.2823	1.7636	3.8331	2.9223	4.4857	1.7569		3.6743	4.3370	3.7593	2.1913	4.9544	4.8592
H15	2.1726	3.5081	2.5094	3.7590	2.6829	1.0912	4.7280	4.0431	3.0846	1.7614	4.9144	4.2117	2.4012	3.6743		1.7569	5.6262	4.9544	5.0881	3.7593
H16	2.1958	2.8607	2.4782	3.2037	3.4693	1.0889	4.2823	2.7363	3.8331	1.7636	4.4857	2.9223	3.6743	4.3370	1.7569		4.9544	4.8592	3.7593	2.1913
H17	3.5081	2.1726	3.7590	2.5094	4.0431	4.7280	1.0912	2.6829	4.2117	4.9144	1.7614	3.0846	5.0881	3.7593	5.6262	4.9544		1.7569	2.4012	3.6743
H18	2.8607	2.1958	3.2037	2.4782	2.7363	4.2823	1.0889	3.4693	2.9223	4.4857	1.7636	3.8331	3.7593	2.1913	4.9544	4.8592	1.7569		3.6743	4.3370
H19	3.5081	2.1726	3.7590	2.5094	4.7280	4.0431	2.6829	1.0912	4.9144	4.2117	3.0846	1.7614	5.6262	4.9544	5.0881	3.7593	2.4012	3.6743		1.7569
H20	2.8607	2.1958	3.2037	2.4782	4.2823	2.7363	3.4693	1.0889	4.4857	2.9223	3.8331	1.7636	4.9544	4.8592	3.7593	2.1913	3.6743	4.3370	1.7569

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	106.975	C1	C2	C7	112.402
C1	C2	C8	112.402	C1	C5	H9	110.807
C1	C5	H13	110.561	C1	C5	H14	112.575
C1	C6	H10	110.807	C1	C6	H15	110.561
C1	C6	H16	112.575	C2	C1	H3	106.975
C2	C1	C5	112.402	C2	C1	C6	112.402
C2	C7	H11	110.807	C2	C7	H17	110.561
C2	C7	H18	112.575	C2	C8	H12	110.807
C2	C8	H19	110.561	C2	C8	H20	112.575
H3	C1	C5	107.788	H3	C1	C6	107.788
H4	C2	C7	107.788	H4	C2	C8	107.788
C5	C1	C6	109.255	C7	C2	C8	109.255
H9	C5	H13	107.464	H9	C5	H14	107.829
H10	C6	H15	107.464	H10	C6	H16	107.829
H11	C7	H17	107.464	H11	C7	H18	107.829
H12	C8	H19	107.464	H12	C8	H20	107.829
H13	C5	H14	107.395	H15	C6	H16	107.395
H17	C7	H18	107.395	H19	C8	H20	107.395

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	0.006	0.353
2	C	0.006	0.365
3	H	0.073	-0.046
4	H	0.073	-0.045
5	C	-0.310	-0.432
6	C	-0.310	-0.432
7	C	-0.310	-0.450
8	C	-0.310	-0.450
9	H	0.084	0.086
10	H	0.084	0.086
11	H	0.084	0.091
12	H	0.084	0.091
13	H	0.092	0.101
14	H	0.095	0.090
15	H	0.092	0.101
16	H	0.095	0.090
17	H	0.092	0.105
18	H	0.095	0.095
19	H	0.092	0.105
20	H	0.095	0.095

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	0.004	0.000	0.000	0.004

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.332	-0.578	0.000
y	-0.578	-42.391	0.000
z	0.000	0.000	-43.039

Traceless
	x	y	z
x	0.383	-0.578	0.000
y	-0.578	0.295	0.000
z	0.000	0.000	-0.677

Polar
3z²-r²	-1.355
x²-y²	0.059
xy	-0.578
xz	0.000
yz	0.000

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

	x	y	z
x	10.118	0.854	0.000
y	0.854	11.589	0.000
z	0.000	0.000	11.439

<r²> (average value of r²) Å²

<r²>	209.127
(<r²>)^1/2	14.461

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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