CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-237.173995
Energy at 298.15K	-237.189044
HF Energy	-237.173995
Nuclear repulsion energy	262.401746

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3104	3003	0.00
2	A_g	3077	2977	0.00
3	A_g	3022	2924	0.00
4	A_g	2967	2870	0.00
5	A_g	1524	1474	0.00
6	A_g	1505	1456	0.00
7	A_g	1425	1379	0.00
8	A_g	1372	1328	0.00
9	A_g	1212	1172	0.00
10	A_g	1193	1154	0.00
11	A_g	942	912	0.00
12	A_g	754	730	0.00
13	A_g	499	483	0.00
14	A_g	379	367	0.00
15	A_g	235	227	0.00
16	A_u	3104	3003	62.97
17	A_u	3071	2971	2.30
18	A_u	3016	2918	42.52
19	A_u	1504	1455	4.37
20	A_u	1485	1437	1.55
21	A_u	1403	1357	9.10
22	A_u	1339	1296	3.70
23	A_u	1073	1038	3.38
24	A_u	972	941	0.13
25	A_u	930	900	1.52
26	A_u	294	284	0.00
27	A_u	198	192	0.01
28	A_u	61	59	0.00
29	B_g	3089	2989	0.00
30	B_g	3071	2971	0.00
31	B_g	3015	2917	0.00
32	B_g	1492	1444	0.00
33	B_g	1487	1438	0.00
34	B_g	1397	1352	0.00
35	B_g	1355	1311	0.00
36	B_g	1169	1131	0.00
37	B_g	960	928	0.00
38	B_g	924	894	0.00
39	B_g	425	411	0.00
40	B_g	197	190	0.00
41	B_u	3092	2991	74.49
42	B_u	3078	2978	144.18
43	B_u	3020	2922	77.08
44	B_u	2982	2885	31.75
45	B_u	1510	1461	20.31
46	B_u	1503	1454	14.77
47	B_u	1418	1372	13.59
48	B_u	1312	1269	5.47
49	B_u	1177	1139	8.17
50	B_u	1003	971	4.44
51	B_u	866	838	1.37
52	B_u	410	396	0.04
53	B_u	352	341	0.10
54	B_u	215	208	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41089.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 39753.7 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/aug-cc-pVTZ

A	B	C
0.14078	0.09584	0.06237

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

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	0.752	0.000
H4	1.327	-0.752	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	1.674	1.226
H10	1.315	1.674	-1.226
H11	-1.315	-1.674	1.226
H12	-1.315	-1.674	-1.226
H13	-0.212	2.546	1.233
H14	-0.042	1.084	2.176
H15	-0.212	2.546	-1.233
H16	-0.042	1.084	-2.176
H17	0.212	-2.546	1.233
H18	0.042	-1.084	2.176
H19	0.212	-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	1.0984	2.1637	1.5359	1.5359	2.6083	2.6083	2.1763	2.1763	2.9269	2.9269	2.1772	2.2095	2.1772	2.2095	3.5486	2.8604	3.5486	2.8604
C2	1.5720		2.1637	1.0984	2.6083	2.6083	1.5359	1.5359	2.9269	2.9269	2.1763	2.1763	3.5486	2.8604	3.5486	2.8604	2.1772	2.2095	2.1772	2.2095
H3	1.0984	2.1637		3.0504	2.1381	2.1381	2.8298	2.8298	3.0552	3.0552	2.7176	2.7176	2.4466	2.5494	2.4466	2.5494	3.8424	3.1592	3.8424	3.1592
H4	2.1637	1.0984	3.0504		2.8298	2.8298	2.1381	2.1381	2.7176	2.7176	3.0552	3.0552	3.8424	3.1592	3.8424	3.1592	2.4466	2.5494	2.4466	2.5494
C5	1.5359	2.6083	2.1381	2.8298		2.4631	3.1283	3.9817	1.0932	2.6902	3.5717	4.3358	1.0916	1.0863	2.6957	3.4498	4.0935	2.8024	4.7783	4.3098
C6	1.5359	2.6083	2.1381	2.8298	2.4631		3.9817	3.1283	2.6902	1.0932	4.3358	3.5717	2.6957	3.4498	1.0916	1.0863	4.7783	4.3098	4.0935	2.8024
C7	2.6083	1.5359	2.8298	2.1381	3.1283	3.9817		2.4631	3.5717	4.3358	1.0932	2.6902	4.0935	2.8024	4.7783	4.3098	1.0916	1.0863	2.6957	3.4498
C8	2.6083	1.5359	2.8298	2.1381	3.9817	3.1283	2.4631		4.3358	3.5717	2.6902	1.0932	4.7783	4.3098	4.0935	2.8024	2.6957	3.4498	1.0916	1.0863
H9	2.1763	2.9269	3.0552	2.7176	1.0932	2.6902	3.5717	4.3358		2.4529	4.2564	4.9127	1.7583	1.7577	3.0235	3.7103	4.3615	3.1826	5.0072	4.5613
H10	2.1763	2.9269	3.0552	2.7176	2.6902	1.0932	4.3358	3.5717	2.4529		4.9127	4.2564	3.0235	3.7103	1.7583	1.7577	5.0072	4.5613	4.3615	3.1826
H11	2.9269	2.1763	2.7176	3.0552	3.5717	4.3358	1.0932	2.6902	4.2564	4.9127		2.4529	4.3615	3.1826	5.0072	4.5613	1.7583	1.7577	3.0235	3.7103
H12	2.9269	2.1763	2.7176	3.0552	4.3358	3.5717	2.6902	1.0932	4.9127	4.2564	2.4529		5.0072	4.5613	4.3615	3.1826	3.0235	3.7103	1.7583	1.7577
H13	2.1772	3.5486	2.4466	3.8424	1.0916	2.6957	4.0935	4.7783	1.7583	3.0235	4.3615	5.0072		1.7479	2.4665	3.7136	5.1098	3.7595	5.6740	4.9870
H14	2.2095	2.8604	2.5494	3.1592	1.0863	3.4498	2.8024	4.3098	1.7577	3.7103	3.1826	4.5613	1.7479		3.7136	4.3526	3.7595	2.1703	4.9870	4.8637
H15	2.1772	3.5486	2.4466	3.8424	2.6957	1.0916	4.7783	4.0935	3.0235	1.7583	5.0072	4.3615	2.4665	3.7136		1.7479	5.6740	4.9870	5.1098	3.7595
H16	2.2095	2.8604	2.5494	3.1592	3.4498	1.0863	4.3098	2.8024	3.7103	1.7577	4.5613	3.1826	3.7136	4.3526	1.7479		4.9870	4.8637	3.7595	2.1703
H17	3.5486	2.1772	3.8424	2.4466	4.0935	4.7783	1.0916	2.6957	4.3615	5.0072	1.7583	3.0235	5.1098	3.7595	5.6740	4.9870		1.7479	2.4665	3.7136
H18	2.8604	2.2095	3.1592	2.5494	2.8024	4.3098	1.0863	3.4498	3.1826	4.5613	1.7577	3.7103	3.7595	2.1703	4.9870	4.8637	1.7479		3.7136	4.3526
H19	3.5486	2.1772	3.8424	2.4466	4.7783	4.0935	2.6957	1.0916	5.0072	4.3615	3.0235	1.7583	5.6740	4.9870	5.1098	3.7595	2.4665	3.7136		1.7479
H20	2.8604	2.2095	3.1592	2.5494	4.3098	2.8024	3.4498	1.0863	4.5613	3.1826	3.7103	1.7577	4.9870	4.8637	3.7595	2.1703	3.7136	4.3526	1.7479

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	106.902	C1	C2	C7	114.124
C1	C2	C8	114.124	C1	C5	H9	110.611
C1	C5	H13	110.781	C1	C5	H14	113.732
C1	C6	H10	110.611	C1	C6	H15	110.781
C1	C6	H16	113.732	C2	C1	H3	106.902
C2	C1	C5	114.124	C2	C1	C6	114.124
C2	C7	H11	110.611	C2	C7	H17	110.781
C2	C7	H18	113.732	C2	C8	H12	110.611
C2	C8	H19	110.781	C2	C8	H20	113.732
H3	C1	C5	107.347	H3	C1	C6	107.347
H4	C2	C7	107.347	H4	C2	C8	107.347
C5	C1	C6	106.620	C7	C2	C8	106.620
H9	C5	H13	107.174	H9	C5	H14	107.497
H10	C6	H15	107.174	H10	C6	H16	107.497
H11	C7	H17	107.174	H11	C7	H18	107.497
H12	C8	H19	107.174	H12	C8	H20	107.497
H13	C5	H14	106.743	H15	C6	H16	106.743
H17	C7	H18	106.743	H19	C8	H20	106.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-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/aug-cc-pVTZ

States and conformations

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