CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-235.440183
Energy at 298.15K	-235.455742
HF Energy	-235.440183
Nuclear repulsion energy	263.081930

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3252	2955	0.00
2	A_g	3218	2924	0.00
3	A_g	3164	2874	0.00
4	A_g	3124	2839	0.00
5	A_g	1649	1498	0.00
6	A_g	1625	1476	0.00
7	A_g	1550	1408	0.00
8	A_g	1512	1374	0.00
9	A_g	1314	1194	0.00
10	A_g	1291	1173	0.00
11	A_g	1018	925	0.00
12	A_g	807	733	0.00
13	A_g	533	485	0.00
14	A_g	418	380	0.00
15	A_g	259	235	0.00
16	A_u	3251	2954	93.56
17	A_u	3207	2914	0.90
18	A_u	3155	2867	43.66
19	A_u	1629	1480	3.31
20	A_u	1604	1458	1.68
21	A_u	1532	1392	6.77
22	A_u	1459	1326	2.94
23	A_u	1153	1047	3.31
24	A_u	1046	950	0.05
25	A_u	1004	912	0.93
26	A_u	332	302	0.00
27	A_u	212	193	0.00
28	A_u	64	58	0.00
29	B_g	3232	2936	0.00
30	B_g	3207	2914	0.00
31	B_g	3155	2866	0.00
32	B_g	1612	1465	0.00
33	B_g	1610	1463	0.00
34	B_g	1531	1391	0.00
35	B_g	1476	1341	0.00
36	B_g	1263	1148	0.00
37	B_g	1028	934	0.00
38	B_g	1001	909	0.00
39	B_g	456	414	0.00
40	B_g	209	190	0.00
41	B_u	3237	2941	106.06
42	B_u	3221	2926	227.10
43	B_u	3162	2873	104.25
44	B_u	3137	2850	25.71
45	B_u	1631	1482	21.78
46	B_u	1623	1475	10.29
47	B_u	1545	1404	11.02
48	B_u	1421	1291	5.73
49	B_u	1275	1159	7.71
50	B_u	1084	985	2.80
51	B_u	925	841	0.69
52	B_u	442	401	0.01
53	B_u	376	342	0.06
54	B_u	237	215	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43737.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 39739.9 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 HF/TZVP

A	B	C
0.14137	0.09623	0.06262

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

Geometric Data calculated at HF/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.737	0.000
C2	0.232	-0.737	0.000
H3	-1.321	0.735	0.000
H4	1.321	-0.735	0.000
C5	0.232	1.494	1.249
C6	0.232	1.494	-1.249
C7	-0.232	-1.494	1.249
C8	-0.232	-1.494	-1.249
H9	1.314	1.461	1.344
H10	1.314	1.461	-1.344
H11	-1.314	-1.461	1.344
H12	-1.314	-1.461	-1.344
H13	-0.060	2.537	1.189
H14	-0.195	1.092	2.158
H15	-0.060	2.537	-1.189
H16	-0.195	1.092	-2.158
H17	0.060	-2.537	1.189
H18	0.195	-1.092	2.158
H19	0.060	-2.537	-1.189
H20	0.195	-1.092	-2.158

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		1.5446	1.0896	2.1397	1.5326	1.5326	2.5568	2.5568	2.1728	2.1728	2.7942	2.7942	2.1649	2.1877	2.1649	2.1877	3.4956	2.8606	3.4956	2.8606
C2	1.5446		2.1397	1.0896	2.5568	2.5568	1.5326	1.5326	2.7942	2.7942	2.1728	2.1728	3.4956	2.8606	3.4956	2.8606	2.1649	2.1877	2.1649	2.1877
H3	1.0896	2.1397		3.0242	2.1329	2.1329	2.7779	2.7779	3.0463	3.0463	2.5746	2.5746	2.5009	2.4608	2.5009	2.4608	3.7459	3.2084	3.7459	3.2084
H4	2.1397	1.0896	3.0242		2.7779	2.7779	2.1329	2.1329	2.5746	2.5746	3.0463	3.0463	3.7459	3.2084	3.7459	3.2084	2.5009	2.4608	2.5009	2.4608
C5	1.5326	2.5568	2.1329	2.7779		2.4979	3.0243	3.9225	1.0871	2.8098	3.3367	4.2245	1.0848	1.0823	2.6681	3.4575	4.0358	2.7413	4.7148	4.2776
C6	1.5326	2.5568	2.1329	2.7779	2.4979		3.9225	3.0243	2.8098	1.0871	4.2245	3.3367	2.6681	3.4575	1.0848	1.0823	4.7148	4.2776	4.0358	2.7413
C7	2.5568	1.5326	2.7779	2.1329	3.0243	3.9225		2.4979	3.3367	4.2245	1.0871	2.8098	4.0358	2.7413	4.7148	4.2776	1.0848	1.0823	2.6681	3.4575
C8	2.5568	1.5326	2.7779	2.1329	3.9225	3.0243	2.4979		4.2245	3.3367	2.8098	1.0871	4.7148	4.2776	4.0358	2.7413	2.6681	3.4575	1.0848	1.0823
H9	2.1728	2.7942	3.0463	2.5746	1.0871	2.8098	3.3367	4.2245		2.6876	3.9304	4.7614	1.7524	1.7542	3.0764	3.8313	4.1934	2.9039	4.8967	4.4760
H10	2.1728	2.7942	3.0463	2.5746	2.8098	1.0871	4.2245	3.3367	2.6876		4.7614	3.9304	3.0764	3.8313	1.7524	1.7542	4.8967	4.4760	4.1934	2.9039
H11	2.7942	2.1728	2.5746	3.0463	3.3367	4.2245	1.0871	2.8098	3.9304	4.7614		2.6876	4.1934	2.9039	4.8967	4.4760	1.7524	1.7542	3.0764	3.8313
H12	2.7942	2.1728	2.5746	3.0463	4.2245	3.3367	2.8098	1.0871	4.7614	3.9304	2.6876		4.8967	4.4760	4.1934	2.9039	3.0764	3.8313	1.7524	1.7542
H13	2.1649	3.4956	2.5009	3.7459	1.0848	2.6681	4.0358	4.7148	1.7524	3.0764	4.1934	4.8967		1.7458	2.3787	3.6492	5.0762	3.7647	5.6059	4.9439
H14	2.1877	2.8606	2.4608	3.2084	1.0823	3.4575	2.7413	4.2776	1.7542	3.8313	2.9039	4.4760	1.7458		3.6492	4.3169	3.7647	2.2175	4.9439	4.8531
H15	2.1649	3.4956	2.5009	3.7459	2.6681	1.0848	4.7148	4.0358	3.0764	1.7524	4.8967	4.1934	2.3787	3.6492		1.7458	5.6059	4.9439	5.0762	3.7647
H16	2.1877	2.8606	2.4608	3.2084	3.4575	1.0823	4.2776	2.7413	3.8313	1.7542	4.4760	2.9039	3.6492	4.3169	1.7458		4.9439	4.8531	3.7647	2.2175
H17	3.4956	2.1649	3.7459	2.5009	4.0358	4.7148	1.0848	2.6681	4.1934	4.8967	1.7524	3.0764	5.0762	3.7647	5.6059	4.9439		1.7458	2.3787	3.6492
H18	2.8606	2.1877	3.2084	2.4608	2.7413	4.2776	1.0823	3.4575	2.9039	4.4760	1.7542	3.8313	3.7647	2.2175	4.9439	4.8531	1.7458		3.6492	4.3169
H19	3.4956	2.1649	3.7459	2.5009	4.7148	4.0358	2.6681	1.0848	4.8967	4.1934	3.0764	1.7524	5.6059	4.9439	5.0762	3.7647	2.3787	3.6492		1.7458
H20	2.8606	2.1877	3.2084	2.4608	4.2776	2.7413	3.4575	1.0823	4.4760	2.9039	3.8313	1.7542	4.9439	4.8531	3.7647	2.2175	3.6492	4.3169	1.7458

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	107.380	C1	C2	C7	112.379
C1	C2	C8	112.379	C1	C5	H9	110.929
C1	C5	H13	110.437	C1	C5	H14	112.436
C1	C6	H10	110.929	C1	C6	H15	110.437
C1	C6	H16	112.436	C2	C1	H3	107.380
C2	C1	C5	112.379	C2	C1	C6	112.379
C2	C7	H11	110.929	C2	C7	H17	110.437
C2	C7	H18	112.436	C2	C8	H12	110.929
C2	C8	H19	110.437	C2	C8	H20	112.436
H3	C1	C5	107.656	H3	C1	C6	107.656
H4	C2	C7	107.656	H4	C2	C8	107.656
C5	C1	C6	109.160	C7	C2	C8	109.160
H9	C5	H13	107.582	H9	C5	H14	107.923
H10	C6	H15	107.582	H10	C6	H16	107.923
H11	C7	H17	107.582	H11	C7	H18	107.923
H12	C8	H19	107.582	H12	C8	H20	107.923
H13	C5	H14	107.335	H15	C6	H16	107.335
H17	C7	H18	107.335	H19	C8	H20	107.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.068
2	C	0.068
3	H	0.059
4	H	0.059
5	C	-0.320
6	C	-0.320
7	C	-0.320
8	C	-0.320
9	H	0.073
10	H	0.073
11	H	0.073
12	H	0.073
13	H	0.088
14	H	0.095
15	H	0.088
16	H	0.095
17	H	0.088
18	H	0.095
19	H	0.088
20	H	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

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.851	-0.484	0.000
y	-0.484	-42.634	0.000
z	0.000	0.000	-42.912

Traceless
	x	y	z
x	0.922	-0.484	0.000
y	-0.484	-0.252	0.000
z	0.000	0.000	-0.670

Polar
3z²-r²	-1.340
x²-y²	0.783
xy	-0.484
xz	0.000
yz	0.000

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

	x	y	z
x	9.166	0.222	0.000
y	0.222	10.873	0.000
z	0.000	0.000	10.412

<r²> (average value of r²) Å²

<r²>	208.219
(<r²>)^1/2	14.430

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

using model chemistry: HF/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H14 (Butane, 2,3-dimethyl-)

using model chemistry: HF/TZVP

States and conformations

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