CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-237.020701
Energy at 298.15K	-237.035710
Nuclear repulsion energy	262.469607

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	3014	0.00
2	A_g	3109	2989	0.00
3	A_g	3039	2921	0.00
4	A_g	2992	2876	0.00
5	A_g	1518	1460	0.00
6	A_g	1498	1440	0.00
7	A_g	1414	1359	0.00
8	A_g	1374	1321	0.00
9	A_g	1212	1165	0.00
10	A_g	1192	1146	0.00
11	A_g	954	918	0.00
12	A_g	760	730	0.00
13	A_g	492	473	0.00
14	A_g	384	369	0.00
15	A_g	239	230	0.00
16	A_u	3134	3013	54.08
17	A_u	3104	2985	0.87
18	A_u	3034	2916	44.79
19	A_u	1498	1440	4.50
20	A_u	1475	1418	0.99
21	A_u	1393	1339	8.76
22	A_u	1333	1281	3.76
23	A_u	1090	1048	1.86
24	A_u	969	932	0.52
25	A_u	922	886	2.07
26	A_u	307	295	0.01
27	A_u	195	188	0.03
28	A_u	59	56	0.00
29	B_g	3123	3002	0.00
30	B_g	3105	2985	0.00
31	B_g	3033	2916	0.00
32	B_g	1484	1426	0.00
33	B_g	1477	1420	0.00
34	B_g	1388	1335	0.00
35	B_g	1346	1294	0.00
36	B_g	1177	1132	0.00
37	B_g	960	923	0.00
38	B_g	913	878	0.00
39	B_g	423	407	0.00
40	B_g	199	191	0.00
41	B_u	3126	3005	67.43
42	B_u	3111	2991	123.25
43	B_u	3036	2919	62.55
44	B_u	3007	2891	33.87
45	B_u	1504	1446	14.19
46	B_u	1493	1435	17.02
47	B_u	1405	1351	12.14
48	B_u	1300	1250	6.72
49	B_u	1173	1128	8.05
50	B_u	995	957	6.18
51	B_u	880	846	2.23
52	B_u	400	384	0.12
53	B_u	345	331	0.12
54	B_u	215	207	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41219.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 39628.0 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 B3PW91/6-31G(2df,p)

A	B	C
0.14078	0.09622	0.06257

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.773	0.000
C2	0.000	-0.773	0.000
H3	-1.053	1.096	0.000
H4	1.053	-1.096	0.000
C5	0.669	1.354	1.250
C6	0.669	1.354	-1.250
C7	-0.669	-1.354	1.250
C8	-0.669	-1.354	-1.250
H9	1.705	1.003	1.338
H10	1.705	1.003	-1.338
H11	-1.705	-1.003	1.338
H12	-1.705	-1.003	-1.338
H13	0.697	2.448	1.199
H14	0.145	1.084	2.170
H15	0.697	2.448	-1.199
H16	0.145	1.084	-2.170
H17	-0.697	-2.448	1.199
H18	-0.145	-1.084	2.170
H19	-0.697	-2.448	-1.199
H20	-0.145	-1.084	-2.170

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		1.5455	1.1015	2.1450	1.5322	1.5322	2.5561	2.5561	2.1794	2.1794	2.8019	2.8019	2.1749	2.1971	2.1749	2.1971	3.5067	2.8595	3.5067	2.8595
C2	1.5455		2.1450	1.1015	2.5561	2.5561	1.5322	1.5322	2.8019	2.8019	2.1794	2.1794	3.5067	2.8595	3.5067	2.8595	2.1749	2.1971	2.1749	2.1971
H3	1.1015	2.1450		3.0398	2.1433	2.1433	2.7772	2.7772	3.0666	3.0666	2.5733	2.5733	2.5156	2.4789	2.5156	2.4789	3.7583	3.2070	3.7583	3.2070
H4	2.1450	1.1015	3.0398		2.7772	2.7772	2.1433	2.1433	2.5733	2.5733	3.0666	3.0666	3.7583	3.2070	3.7583	3.2070	2.5156	2.4789	2.5156	2.4789
C5	1.5322	2.5561	2.1433	2.7772		2.4996	3.0209	3.9209	1.0972	2.8094	3.3467	4.2296	1.0952	1.0931	2.6824	3.4704	4.0403	2.7299	4.7244	4.2780
C6	1.5322	2.5561	2.1433	2.7772	2.4996		3.9209	3.0209	2.8094	1.0972	4.2296	3.3467	2.6824	3.4704	1.0952	1.0931	4.7244	4.2780	4.0403	2.7299
C7	2.5561	1.5322	2.7772	2.1433	3.0209	3.9209		2.4996	3.3467	4.2296	1.0972	2.8094	4.0403	2.7299	4.7244	4.2780	1.0952	1.0931	2.6824	3.4704
C8	2.5561	1.5322	2.7772	2.1433	3.9209	3.0209	2.4996		4.2296	3.3467	2.8094	1.0972	4.7244	4.2780	4.0403	2.7299	2.6824	3.4704	1.0952	1.0931
H9	2.1794	2.8019	3.0666	2.5733	1.0972	2.8094	3.3467	4.2296		2.6759	3.9563	4.7762	1.7670	1.7698	3.0888	3.8401	4.2069	2.9102	4.9109	4.4814
H10	2.1794	2.8019	3.0666	2.5733	2.8094	1.0972	4.2296	3.3467	2.6759		4.7762	3.9563	3.0888	3.8401	1.7670	1.7698	4.9109	4.4814	4.2069	2.9102
H11	2.8019	2.1794	2.5733	3.0666	3.3467	4.2296	1.0972	2.8094	3.9563	4.7762		2.6759	4.2069	2.9102	4.9109	4.4814	1.7670	1.7698	3.0888	3.8401
H12	2.8019	2.1794	2.5733	3.0666	4.2296	3.3467	2.8094	1.0972	4.7762	3.9563	2.6759		4.9109	4.4814	4.2069	2.9102	3.0888	3.8401	1.7670	1.7698
H13	2.1749	3.5067	2.5156	3.7583	1.0952	2.6824	4.0403	4.7244	1.7670	3.0888	4.2069	4.9109		1.7631	2.3987	3.6769	5.0903	3.7580	5.6272	4.9532
H14	2.1971	2.8595	2.4789	3.2070	1.0931	3.4704	2.7299	4.2780	1.7698	3.8401	2.9102	4.4814	1.7631		3.6769	4.3403	3.7580	2.1865	4.9532	4.8599
H15	2.1749	3.5067	2.5156	3.7583	2.6824	1.0952	4.7244	4.0403	3.0888	1.7670	4.9109	4.2069	2.3987	3.6769		1.7631	5.6272	4.9532	5.0903	3.7580
H16	2.1971	2.8595	2.4789	3.2070	3.4704	1.0931	4.2780	2.7299	3.8401	1.7698	4.4814	2.9102	3.6769	4.3403	1.7631		4.9532	4.8599	3.7580	2.1865
H17	3.5067	2.1749	3.7583	2.5156	4.0403	4.7244	1.0952	2.6824	4.2069	4.9109	1.7670	3.0888	5.0903	3.7580	5.6272	4.9532		1.7631	2.3987	3.6769
H18	2.8595	2.1971	3.2070	2.4789	2.7299	4.2780	1.0931	3.4704	2.9102	4.4814	1.7698	3.8401	3.7580	2.1865	4.9532	4.8599	1.7631		3.6769	4.3403
H19	3.5067	2.1749	3.7583	2.5156	4.7244	4.0403	2.6824	1.0952	4.9109	4.2069	3.0888	1.7670	5.6272	4.9532	5.0903	3.7580	2.3987	3.6769		1.7631
H20	2.8595	2.1971	3.2070	2.4789	4.2780	2.7299	3.4704	1.0931	4.4814	2.9102	3.8401	1.7698	4.9532	4.8599	3.7580	2.1865	3.6769	4.3403	1.7631

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	107.067	C1	C2	C7	112.303
C1	C2	C8	112.303	C1	C5	H9	110.874
C1	C5	H13	110.643	C1	C5	H14	112.550
C1	C6	H10	110.874	C1	C6	H15	110.643
C1	C6	H16	112.550	C2	C1	H3	107.067
C2	C1	C5	112.303	C2	C1	C6	112.303
C2	C7	H11	110.874	C2	C7	H17	110.643
C2	C7	H18	112.550	C2	C8	H12	110.874
C2	C8	H19	110.643	C2	C8	H20	112.550
H3	C1	C5	107.819	H3	C1	C6	107.819
H4	C2	C7	107.819	H4	C2	C8	107.819
C5	C1	C6	109.310	C7	C2	C8	109.310
H9	C5	H13	107.401	H9	C5	H14	107.804
H10	C6	H15	107.401	H10	C6	H16	107.804
H11	C7	H17	107.401	H11	C7	H18	107.804
H12	C8	H19	107.401	H12	C8	H20	107.804
H13	C5	H14	107.351	H15	C6	H16	107.351
H17	C7	H18	107.351	H19	C8	H20	107.351

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.007
2	C	0.007
3	H	0.097
4	H	0.097
5	C	-0.455
6	C	-0.455
7	C	-0.455
8	C	-0.455
9	H	0.133
10	H	0.133
11	H	0.133
12	H	0.133
13	H	0.133
14	H	0.137
15	H	0.133
16	H	0.137
17	H	0.133
18	H	0.137
19	H	0.133
20	H	0.137

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	-40.949	-0.470	0.000
y	-0.470	-41.037	0.000
z	0.000	0.000	-41.687

Traceless
	x	y	z
x	0.414	-0.470	0.000
y	-0.470	0.281	0.000
z	0.000	0.000	-0.694

Polar
3z²-r²	-1.389
x²-y²	0.089
xy	-0.470
xz	0.000
yz	0.000

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

	x	y	z
x	9.093	0.753	0.000
y	0.753	10.473	0.000
z	0.000	0.000	10.205

<r²> (average value of r²) Å²

<r²>	207.873
(<r²>)^1/2	14.418

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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