CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-237.048663
Energy at 298.15K	-237.063719
Nuclear repulsion energy	262.800904

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3150	3019	0.00
2	A_g	3125	2994	0.00
3	A_g	3050	2923	0.00
4	A_g	3010	2884	0.00
5	A_g	1506	1443	0.00
6	A_g	1486	1424	0.00
7	A_g	1405	1346	0.00
8	A_g	1368	1311	0.00
9	A_g	1211	1161	0.00
10	A_g	1188	1139	0.00
11	A_g	961	921	0.00
12	A_g	767	735	0.00
13	A_g	501	480	0.00
14	A_g	381	365	0.00
15	A_g	236	226	0.00
16	A_u	3150	3019	54.98
17	A_u	3120	2990	2.34
18	A_u	3045	2918	50.77
19	A_u	1484	1422	4.67
20	A_u	1461	1400	1.27
21	A_u	1387	1330	14.20
22	A_u	1328	1273	1.57
23	A_u	1105	1059	1.83
24	A_u	968	927	0.78
25	A_u	919	880	1.97
26	A_u	295	282	0.00
27	A_u	193	185	0.01
28	A_u	68	65	0.00
29	B_g	3137	3007	0.00
30	B_g	3120	2990	0.00
31	B_g	3044	2917	0.00
32	B_g	1470	1409	0.00
33	B_g	1465	1404	0.00
34	B_g	1387	1329	0.00
35	B_g	1342	1286	0.00
36	B_g	1184	1135	0.00
37	B_g	965	925	0.00
38	B_g	912	874	0.00
39	B_g	430	412	0.00
40	B_g	193	185	0.00
41	B_u	3140	3009	76.91
42	B_u	3126	2995	138.97
43	B_u	3048	2921	76.16
44	B_u	3025	2898	31.01
45	B_u	1490	1427	23.48
46	B_u	1482	1420	14.99
47	B_u	1400	1342	17.26
48	B_u	1289	1235	4.25
49	B_u	1174	1125	7.42
50	B_u	988	947	5.30
51	B_u	889	852	2.29
52	B_u	410	393	0.08
53	B_u	350	335	0.10
54	B_u	214	205	0.05

Unscaled Zero Point Vibrational Energy (zpe) 41269.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 39548.1 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.14087	0.09684	0.06286

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.736	0.000
C2	0.231	-0.736	0.000
H3	-1.335	0.727	0.000
H4	1.335	-0.727	0.000
C5	0.231	1.487	1.249
C6	0.231	1.487	-1.249
C7	-0.231	-1.487	1.249
C8	-0.231	-1.487	-1.249
H9	1.327	1.457	1.340
H10	1.327	1.457	-1.340
H11	-1.327	-1.457	1.340
H12	-1.327	-1.457	-1.340
H13	-0.067	2.542	1.198
H14	-0.195	1.071	2.169
H15	-0.067	2.542	-1.198
H16	-0.195	1.071	-2.169
H17	0.067	-2.542	1.198
H18	0.195	-1.071	2.169
H19	0.067	-2.542	-1.198
H20	0.195	-1.071	-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		1.5423	1.1037	2.1428	1.5289	1.5289	2.5494	2.5494	2.1772	2.1772	2.7930	2.7930	2.1737	2.1950	2.1737	2.1950	3.5025	2.8549	3.5025	2.8549
C2	1.5423		2.1428	1.1037	2.5494	2.5494	1.5289	1.5289	2.7930	2.7930	2.1772	2.1772	3.5025	2.8549	3.5025	2.8549	2.1737	2.1950	2.1737	2.1950
H3	1.1037	2.1428		3.0399	2.1420	2.1420	2.7713	2.7713	3.0674	3.0674	2.5619	2.5619	2.5171	2.4741	2.5171	2.4741	3.7533	3.2060	3.7533	3.2060
H4	2.1428	1.1037	3.0399		2.7713	2.7713	2.1420	2.1420	2.5619	2.5619	3.0674	3.0674	3.7533	3.2060	3.7533	3.2060	2.5171	2.4741	2.5171	2.4741
C5	1.5289	2.5494	2.1420	2.7713		2.4981	3.0092	3.9110	1.0998	2.8112	3.3312	4.2179	1.0976	1.0955	2.6817	3.4694	4.0323	2.7186	4.7166	4.2693
C6	1.5289	2.5494	2.1420	2.7713	2.4981		3.9110	3.0092	2.8112	1.0998	4.2179	3.3312	2.6817	3.4694	1.0976	1.0955	4.7166	4.2693	4.0323	2.7186
C7	2.5494	1.5289	2.7713	2.1420	3.0092	3.9110		2.4981	3.3312	4.2179	1.0998	2.8112	4.0323	2.7186	4.7166	4.2693	1.0976	1.0955	2.6817	3.4694
C8	2.5494	1.5289	2.7713	2.1420	3.9110	3.0092	2.4981		4.2179	3.3312	2.8112	1.0998	4.7166	4.2693	4.0323	2.7186	2.6817	3.4694	1.0976	1.0955
H9	2.1772	2.7930	3.0674	2.5619	1.0998	2.8112	3.3312	4.2179		2.6793	3.9403	4.7649	1.7721	1.7753	3.0921	3.8436	4.1945	2.8910	4.9005	4.4699
H10	2.1772	2.7930	3.0674	2.5619	2.8112	1.0998	4.2179	3.3312	2.6793		4.7649	3.9403	3.0921	3.8436	1.7721	1.7753	4.9005	4.4699	4.1945	2.8910
H11	2.7930	2.1772	2.5619	3.0674	3.3312	4.2179	1.0998	2.8112	3.9403	4.7649		2.6793	4.1945	2.8910	4.9005	4.4699	1.7721	1.7753	3.0921	3.8436
H12	2.7930	2.1772	2.5619	3.0674	4.2179	3.3312	2.8112	1.0998	4.7649	3.9403	2.6793		4.9005	4.4699	4.1945	2.8910	3.0921	3.8436	1.7721	1.7753
H13	2.1737	3.5025	2.5171	3.7533	1.0976	2.6817	4.0323	4.7166	1.7721	3.0921	4.1945	4.9005		1.7668	2.3964	3.6765	5.0856	3.7504	5.6219	4.9458
H14	2.1950	2.8549	2.4741	3.2060	1.0955	3.4694	2.7186	4.2693	1.7753	3.8436	2.8910	4.4699	1.7668		3.6765	4.3378	3.7504	2.1777	4.9458	4.8537
H15	2.1737	3.5025	2.5171	3.7533	2.6817	1.0976	4.7166	4.0323	3.0921	1.7721	4.9005	4.1945	2.3964	3.6765		1.7668	5.6219	4.9458	5.0856	3.7504
H16	2.1950	2.8549	2.4741	3.2060	3.4694	1.0955	4.2693	2.7186	3.8436	1.7753	4.4699	2.8910	3.6765	4.3378	1.7668		4.9458	4.8537	3.7504	2.1777
H17	3.5025	2.1737	3.7533	2.5171	4.0323	4.7166	1.0976	2.6817	4.1945	4.9005	1.7721	3.0921	5.0856	3.7504	5.6219	4.9458		1.7668	2.3964	3.6765
H18	2.8549	2.1950	3.2060	2.4741	2.7186	4.2693	1.0955	3.4694	2.8910	4.4699	1.7753	3.8436	3.7504	2.1777	4.9458	4.8537	1.7668		3.6765	4.3378
H19	3.5025	2.1737	3.7533	2.5171	4.7166	4.0323	2.6817	1.0976	4.9005	4.1945	3.0921	1.7721	5.6219	4.9458	5.0856	3.7504	2.3964	3.6765		1.7668
H20	2.8549	2.1950	3.2060	2.4741	4.2693	2.7186	3.4694	1.0955	4.4699	2.8910	3.8436	1.7753	4.9458	4.8537	3.7504	2.1777	3.6765	4.3378	1.7668

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	106.989	C1	C2	C7	112.219
C1	C2	C8	112.219	C1	C5	H9	110.780
C1	C5	H13	110.630	C1	C5	H14	112.466
C1	C6	H10	110.780	C1	C6	H15	110.630
C1	C6	H16	112.466	C2	C1	H3	106.989
C2	C1	C5	112.219	C2	C1	C6	112.219
C2	C7	H11	110.780	C2	C7	H17	110.630
C2	C7	H18	112.466	C2	C8	H12	110.780
C2	C8	H19	110.630	C2	C8	H20	112.466
H3	C1	C5	107.814	H3	C1	C6	107.814
H4	C2	C7	107.814	H4	C2	C8	107.814
C5	C1	C6	109.563	C7	C2	C8	109.563
H9	C5	H13	107.497	H9	C5	H14	107.929
H10	C6	H15	107.497	H10	C6	H16	107.929
H11	C7	H17	107.497	H11	C7	H18	107.929
H12	C8	H19	107.497	H12	C8	H20	107.929
H13	C5	H14	107.336	H15	C6	H16	107.336
H17	C7	H18	107.336	H19	C8	H20	107.336

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	C	-0.407
3	H	-0.467
4	H	-0.467
5	C	0.828
6	C	0.828
7	C	0.828
8	C	0.828
9	H	-0.067
10	H	-0.067
11	H	-0.067
12	H	-0.067
13	H	-0.157
14	H	-0.167
15	H	-0.157
16	H	-0.167
17	H	-0.157
18	H	-0.167
19	H	-0.157
20	H	-0.167

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	-41.620	-0.487	0.000
y	-0.487	-42.336	0.000
z	0.000	0.000	-42.675

Traceless
	x	y	z
x	0.885	-0.487	0.000
y	-0.487	-0.188	0.000
z	0.000	0.000	-0.697

Polar
3z²-r²	-1.395
x²-y²	0.715
xy	-0.487
xz	0.000
yz	0.000

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

	x	y	z
x	10.100	0.335	0.000
y	0.335	12.308	0.000
z	0.000	0.000	11.839

<r²> (average value of r²) Å²

<r²>	207.763
(<r²>)^1/2	14.414

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

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