CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-234.591406
Energy at 298.15K	-234.606841
Nuclear repulsion energy	261.561742

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	2998	0.00
2	A_g	3187	2969	0.00
3	A_g	3131	2917	0.00
4	A_g	3108	2895	0.00
5	A_g	1649	1537	0.00
6	A_g	1625	1514	0.00
7	A_g	1535	1430	0.00
8	A_g	1460	1360	0.00
9	A_g	1295	1206	0.00
10	A_g	1267	1181	0.00
11	A_g	984	917	0.00
12	A_g	783	730	0.00
13	A_g	519	484	0.00
14	A_g	410	382	0.00
15	A_g	249	232	0.00
16	A_u	3216	2996	54.99
17	A_u	3179	2962	0.08
18	A_u	3123	2909	28.13
19	A_u	1633	1521	5.72
20	A_u	1608	1498	1.75
21	A_u	1515	1411	14.71
22	A_u	1429	1332	2.08
23	A_u	1122	1045	3.12
24	A_u	1030	960	0.24
25	A_u	1000	931	3.31
26	A_u	328	306	0.01
27	A_u	214	200	0.03
28	A_u	59	55	0.00
29	B_g	3200	2981	0.00
30	B_g	3179	2962	0.00
31	B_g	3121	2908	0.00
32	B_g	1617	1506	0.00
33	B_g	1614	1503	0.00
34	B_g	1507	1404	0.00
35	B_g	1445	1346	0.00
36	B_g	1228	1144	0.00
37	B_g	1013	944	0.00
38	B_g	992	924	0.00
39	B_g	452	421	0.00
40	B_g	221	206	0.00
41	B_u	3204	2985	66.46
42	B_u	3189	2971	127.06
43	B_u	3127	2914	60.03
44	B_u	3120	2906	6.22
45	B_u	1633	1522	24.16
46	B_u	1626	1515	13.18
47	B_u	1526	1421	18.10
48	B_u	1404	1308	3.09
49	B_u	1254	1168	8.50
50	B_u	1083	1009	10.38
51	B_u	887	826	2.02
52	B_u	432	402	0.26
53	B_u	364	339	0.23
54	B_u	233	218	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43274.7 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 40314.7 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 CID/3-21G

A	B	C
0.13961	0.09535	0.06209

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

Geometric Data calculated at CID/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.777	0.000
C2	0.000	-0.777	0.000
H3	-1.045	1.106	0.000
H4	1.045	-1.106	0.000
C5	0.697	1.350	1.257
C6	0.697	1.350	-1.257
C7	-0.697	-1.350	1.257
C8	-0.697	-1.350	-1.257
H9	1.722	0.975	1.317
H10	1.722	0.975	-1.317
H11	-1.722	-0.975	1.317
H12	-1.722	-0.975	-1.317
H13	0.735	2.440	1.201
H14	0.174	1.079	2.173
H15	0.735	2.440	-1.201
H16	0.174	1.079	-2.173
H17	-0.735	-2.440	1.201
H18	-0.174	-1.079	2.173
H19	-0.735	-2.440	-1.201
H20	-0.174	-1.079	-2.173

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		1.5536	1.0954	2.1532	1.5480	1.5480	2.5675	2.5675	2.1769	2.1769	2.7872	2.7872	2.1793	2.2009	2.1793	2.2009	3.5116	2.8628	3.5116	2.8628
C2	1.5536		2.1532	1.0954	2.5675	2.5675	1.5480	1.5480	2.7872	2.7872	2.1769	2.1769	3.5116	2.8628	3.5116	2.8628	2.1793	2.2009	2.1793	2.2009
H3	1.0954	2.1532		3.0429	2.1623	2.1623	2.7813	2.7813	3.0671	3.0671	2.5541	2.5541	2.5279	2.4915	2.5279	2.4915	3.7567	3.2023	3.7567	3.2023
H4	2.1532	1.0954	3.0429		2.7813	2.7813	2.1623	2.1623	2.5541	2.5541	3.0671	3.0671	3.7567	3.2023	3.7567	3.2023	2.5279	2.4915	2.5279	2.4915
C5	1.5480	2.5675	2.1623	2.7813		2.5148	3.0396	3.9451	1.0931	2.7959	3.3565	4.2294	1.0920	1.0893	2.6891	3.4809	4.0526	2.7382	4.7395	4.2928
C6	1.5480	2.5675	2.1623	2.7813	2.5148		3.9451	3.0396	2.7959	1.0931	4.2294	3.3565	2.6891	3.4809	1.0920	1.0893	4.7395	4.2928	4.0526	2.7382
C7	2.5675	1.5480	2.7813	2.1623	3.0396	3.9451		2.5148	3.3565	4.2294	1.0931	2.7959	4.0526	2.7382	4.7395	4.2928	1.0920	1.0893	2.6891	3.4809
C8	2.5675	1.5480	2.7813	2.1623	3.9451	3.0396	2.5148		4.2294	3.3565	2.7959	1.0931	4.7395	4.2928	4.0526	2.7382	2.6891	3.4809	1.0920	1.0893
H9	2.1769	2.7872	3.0671	2.5541	1.0931	2.7959	3.3565	4.2294		2.6332	3.9583	4.7541	1.7704	1.7728	3.0753	3.8193	4.2091	2.9234	4.9031	4.4711
H10	2.1769	2.7872	3.0671	2.5541	2.7959	1.0931	4.2294	3.3565	2.6332		4.7541	3.9583	3.0753	3.8193	1.7704	1.7728	4.9031	4.4711	4.2091	2.9234
H11	2.7872	2.1769	2.5541	3.0671	3.3565	4.2294	1.0931	2.7959	3.9583	4.7541		2.6332	4.2091	2.9234	4.9031	4.4711	1.7704	1.7728	3.0753	3.8193
H12	2.7872	2.1769	2.5541	3.0671	4.2294	3.3565	2.7959	1.0931	4.7541	3.9583	2.6332		4.9031	4.4711	4.2091	2.9234	3.0753	3.8193	1.7704	1.7728
H13	2.1793	3.5116	2.5279	3.7567	1.0920	2.6891	4.0526	4.7395	1.7704	3.0753	4.2091	4.9031		1.7648	2.4014	3.6812	5.0971	3.7623	5.6345	4.9590
H14	2.2009	2.8628	2.4915	3.2023	1.0893	3.4809	2.7382	4.2928	1.7728	3.8193	2.9234	4.4711	1.7648		3.6812	4.3462	3.7623	2.1853	4.9590	4.8647
H15	2.1793	3.5116	2.5279	3.7567	2.6891	1.0920	4.7395	4.0526	3.0753	1.7704	4.9031	4.2091	2.4014	3.6812		1.7648	5.6345	4.9590	5.0971	3.7623
H16	2.2009	2.8628	2.4915	3.2023	3.4809	1.0893	4.2928	2.7382	3.8193	1.7728	4.4711	2.9234	3.6812	4.3462	1.7648		4.9590	4.8647	3.7623	2.1853
H17	3.5116	2.1793	3.7567	2.5279	4.0526	4.7395	1.0920	2.6891	4.2091	4.9031	1.7704	3.0753	5.0971	3.7623	5.6345	4.9590		1.7648	2.4014	3.6812
H18	2.8628	2.2009	3.2023	2.4915	2.7382	4.2928	1.0893	3.4809	2.9234	4.4711	1.7728	3.8193	3.7623	2.1853	4.9590	4.8647	1.7648		3.6812	4.3462
H19	3.5116	2.1793	3.7567	2.5279	4.7395	4.0526	2.6891	1.0920	4.9031	4.2091	3.0753	1.7704	5.6345	4.9590	5.0971	3.7623	2.4014	3.6812		1.7648
H20	2.8628	2.2009	3.2023	2.4915	4.2928	2.7382	3.4809	1.0893	4.4711	2.9234	3.8193	1.7728	4.9590	4.8647	3.7623	2.1853	3.6812	4.3462	1.7648

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	107.492	C1	C2	C7	111.748
C1	C2	C8	111.748	C1	C5	H9	109.825
C1	C5	H13	110.075	C1	C5	H14	111.954
C1	C6	H10	109.825	C1	C6	H15	110.075
C1	C6	H16	111.954	C2	C1	H3	107.492
C2	C1	C5	111.748	C2	C1	C6	111.748
C2	C7	H11	109.825	C2	C7	H17	110.075
C2	C7	H18	111.954	C2	C8	H12	109.825
C2	C8	H19	110.075	C2	C8	H20	111.954
H3	C1	C5	108.560	H3	C1	C6	108.560
H4	C2	C7	108.560	H4	C2	C8	108.560
C5	C1	C6	108.635	C7	C2	C8	108.635
H9	C5	H13	108.239	H9	C5	H14	108.643
H10	C6	H15	108.239	H10	C6	H16	108.643
H11	C7	H17	108.239	H11	C7	H18	108.643
H12	C8	H19	108.239	H12	C8	H20	108.643
H13	C5	H14	108.010	H15	C6	H16	108.010
H17	C7	H18	108.010	H19	C8	H20	108.010

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/3-21G

States and conformations

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

using model chemistry: CID/3-21G

States and conformations

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