CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-236.728427
Energy at 298.15K	-236.743253
Nuclear repulsion energy	260.766713

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3062	3045	0.00
2	A_g	3038	3021	0.00
3	A_g	2965	2947	0.00
4	A_g	2911	2894	0.00
5	A_g	1441	1433	0.00
6	A_g	1429	1421	0.00
7	A_g	1352	1345	0.00
8	A_g	1313	1306	0.00
9	A_g	1167	1160	0.00
10	A_g	1146	1139	0.00
11	A_g	927	922	0.00
12	A_g	743	739	0.00
13	A_g	486	484	0.00
14	A_g	366	363	0.00
15	A_g	233	232	0.00
16	A_u	3062	3045	47.90
17	A_u	3035	3017	2.68
18	A_u	2960	2943	48.42
19	A_u	1420	1412	4.02
20	A_u	1403	1395	0.82
21	A_u	1333	1326	7.62
22	A_u	1278	1271	4.58
23	A_u	1066	1060	1.75
24	A_u	933	928	0.76
25	A_u	890	885	2.08
26	A_u	283	282	0.00
27	A_u	196	195	0.01
28	A_u	58	57	0.00
29	B_g	3051	3034	0.00
30	B_g	3035	3017	0.00
31	B_g	2959	2942	0.00
32	B_g	1412	1404	0.00
33	B_g	1402	1394	0.00
34	B_g	1332	1324	0.00
35	B_g	1290	1282	0.00
36	B_g	1142	1136	0.00
37	B_g	932	927	0.00
38	B_g	883	878	0.00
39	B_g	414	412	0.00
40	B_g	199	198	0.00
41	B_u	3054	3036	68.51
42	B_u	3039	3022	111.16
43	B_u	2962	2944	62.46
44	B_u	2925	2908	41.54
45	B_u	1431	1422	13.94
46	B_u	1421	1413	18.26
47	B_u	1346	1338	11.29
48	B_u	1245	1238	7.66
49	B_u	1131	1124	8.92
50	B_u	959	954	6.42
51	B_u	863	858	3.01
52	B_u	393	391	0.12
53	B_u	343	341	0.20
54	B_u	214	213	0.11

Unscaled Zero Point Vibrational Energy (zpe) 39936.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 39704.5 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 PBEPBE/cc-pVDZ

A	B	C
0.13936	0.09509	0.06192

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.742	0.000
C2	0.232	-0.742	0.000
H3	-1.349	0.732	0.000
H4	1.349	-0.732	0.000
C5	0.232	1.500	1.254
C6	0.232	1.500	-1.254
C7	-0.232	-1.500	1.254
C8	-0.232	-1.500	-1.254
H9	1.341	1.492	1.335
H10	1.341	1.492	-1.335
H11	-1.341	-1.492	1.335
H12	-1.341	-1.492	-1.335
H13	-0.088	2.561	1.213
H14	-0.177	1.069	2.189
H15	-0.088	2.561	-1.213
H16	-0.177	1.069	-2.189
H17	0.088	-2.561	1.213
H18	0.177	-1.069	2.189
H19	0.088	-2.561	-1.213
H20	0.177	-1.069	-2.189

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		1.5544	1.1168	2.1610	1.5374	1.5374	2.5690	2.5690	2.1948	2.1948	2.8287	2.8287	2.1914	2.2141	2.1914	2.2141	3.5333	2.8703	3.5333	2.8703
C2	1.5544		2.1610	1.1168	2.5690	2.5690	1.5374	1.5374	2.8287	2.8287	2.1948	2.1948	3.5333	2.8703	3.5333	2.8703	2.1914	2.2141	2.1914	2.2141
H3	1.1168	2.1610		3.0689	2.1589	2.1589	2.7935	2.7935	3.0970	3.0970	2.5940	2.5940	2.5309	2.5059	2.5309	2.5059	3.7924	3.2191	3.7924	3.2191
H4	2.1610	1.1168	3.0689		2.7935	2.7935	2.1589	2.1589	2.5940	2.5940	3.0970	3.0970	3.7924	3.2191	3.7924	3.2191	2.5309	2.5059	2.5309	2.5059
C5	1.5374	2.5690	2.1589	2.7935		2.5087	3.0360	3.9384	1.1118	2.8166	3.3813	4.2580	1.1092	1.1073	2.7046	3.4942	4.0644	2.7347	4.7543	4.2968
C6	1.5374	2.5690	2.1589	2.7935	2.5087		3.9384	3.0360	2.8166	1.1118	4.2580	3.3813	2.7046	3.4942	1.1092	1.1073	4.7543	4.2968	4.0644	2.7347
C7	2.5690	1.5374	2.7935	2.1589	3.0360	3.9384		2.5087	3.3813	4.2580	1.1118	2.8166	4.0644	2.7347	4.7543	4.2968	1.1092	1.1073	2.7046	3.4942
C8	2.5690	1.5374	2.7935	2.1589	3.9384	3.0360	2.5087		4.2580	3.3813	2.8166	1.1118	4.7543	4.2968	4.0644	2.7347	2.7046	3.4942	1.1092	1.1073
H9	2.1948	2.8287	3.0970	2.5940	1.1118	2.8166	3.3813	4.2580		2.6695	4.0119	4.8189	1.7889	1.7918	3.1104	3.8598	4.2444	2.9403	4.9487	4.5092
H10	2.1948	2.8287	3.0970	2.5940	2.8166	1.1118	4.2580	3.3813	2.6695		4.8189	4.0119	3.1104	3.8598	1.7889	1.7918	4.9487	4.5092	4.2444	2.9403
H11	2.8287	2.1948	2.5940	3.0970	3.3813	4.2580	1.1118	2.8166	4.0119	4.8189		2.6695	4.2444	2.9403	4.9487	4.5092	1.7889	1.7918	3.1104	3.8598
H12	2.8287	2.1948	2.5940	3.0970	4.2580	3.3813	2.8166	1.1118	4.8189	4.0119	2.6695		4.9487	4.5092	4.2444	2.9403	3.1104	3.8598	1.7889	1.7918
H13	2.1914	3.5333	2.5309	3.7924	1.1092	2.7046	4.0644	4.7543	1.7889	3.1104	4.2444	4.9487		1.7855	2.4253	3.7157	5.1259	3.7690	5.6707	4.9823
H14	2.2141	2.8703	2.5059	3.2191	1.1073	3.4942	2.7347	4.2968	1.7918	3.8598	2.9403	4.5092	1.7855		3.7157	4.3782	3.7690	2.1674	4.9823	4.8853
H15	2.1914	3.5333	2.5309	3.7924	2.7046	1.1092	4.7543	4.0644	3.1104	1.7889	4.9487	4.2444	2.4253	3.7157		1.7855	5.6707	4.9823	5.1259	3.7690
H16	2.2141	2.8703	2.5059	3.2191	3.4942	1.1073	4.2968	2.7347	3.8598	1.7918	4.5092	2.9403	3.7157	4.3782	1.7855		4.9823	4.8853	3.7690	2.1674
H17	3.5333	2.1914	3.7924	2.5309	4.0644	4.7543	1.1092	2.7046	4.2444	4.9487	1.7889	3.1104	5.1259	3.7690	5.6707	4.9823		1.7855	2.4253	3.7157
H18	2.8703	2.2141	3.2191	2.5059	2.7347	4.2968	1.1073	3.4942	2.9403	4.5092	1.7918	3.8598	3.7690	2.1674	4.9823	4.8853	1.7855		3.7157	4.3782
H19	3.5333	2.1914	3.7924	2.5309	4.7543	4.0644	2.7046	1.1092	4.9487	4.2444	3.1104	1.7889	5.6707	4.9823	5.1259	3.7690	2.4253	3.7157		1.7855
H20	2.8703	2.2141	3.2191	2.5059	4.2968	2.7347	3.4942	1.1073	4.5092	2.9403	3.8598	1.7918	4.9823	4.8853	3.7690	2.1674	3.7157	4.3782	1.7855

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	106.855	C1	C2	C7	112.389
C1	C2	C8	112.389	C1	C5	H9	110.866
C1	C5	H13	110.751	C1	C5	H14	112.677
C1	C6	H10	110.866	C1	C6	H15	110.751
C1	C6	H16	112.677	C2	C1	H3	106.855
C2	C1	C5	112.389	C2	C1	C6	112.389
C2	C7	H11	110.866	C2	C7	H17	110.751
C2	C7	H18	112.677	C2	C8	H12	110.866
C2	C8	H19	110.751	C2	C8	H20	112.677
H3	C1	C5	107.809	H3	C1	C6	107.809
H4	C2	C7	107.809	H4	C2	C8	107.809
C5	C1	C6	109.355	C7	C2	C8	109.355
H9	C5	H13	107.300	H9	C5	H14	107.693
H10	C6	H15	107.300	H10	C6	H16	107.693
H11	C7	H17	107.300	H11	C7	H18	107.693
H12	C8	H19	107.300	H12	C8	H20	107.693
H13	C5	H14	107.322	H15	C6	H16	107.322
H17	C7	H18	107.322	H19	C8	H20	107.322

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.126
2	C	-0.126
3	H	-0.002
4	H	-0.002
5	C	-0.009
6	C	-0.009
7	C	-0.009
8	C	-0.009
9	H	0.024
10	H	0.024
11	H	0.024
12	H	0.024
13	H	0.022
14	H	0.027
15	H	0.022
16	H	0.027
17	H	0.022
18	H	0.027
19	H	0.022
20	H	0.027

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	-41.761	-0.351	0.000
y	-0.351	-42.081	0.000
z	0.000	0.000	-42.394

Traceless
	x	y	z
x	0.476	-0.351	0.000
y	-0.351	-0.004	0.000
z	0.000	0.000	-0.472

Polar
3z²-r²	-0.945
x²-y²	0.320
xy	-0.351
xz	0.000
yz	0.000

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

	x	y	z
x	9.403	0.243	0.000
y	0.243	11.573	0.000
z	0.000	0.000	10.992

<r²> (average value of r²) Å²

<r²>	210.550
(<r²>)^1/2	14.510

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

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