CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-237.036360
Energy at 298.15K	-237.051629
HF Energy	-237.036360
Nuclear repulsion energy	262.453784

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3006	0.00
2	A_g	3127	2979	0.00
3	A_g	3053	2908	0.00
4	A_g	3021	2877	0.00
5	A_g	1549	1475	0.00
6	A_g	1513	1441	0.00
7	A_g	1438	1370	0.00
8	A_g	1387	1321	0.00
9	A_g	1224	1166	0.00
10	A_g	1203	1146	0.00
11	A_g	971	925	0.00
12	A_g	771	735	0.00
13	A_g	513	489	0.00
14	A_g	423	403	0.00
15	A_g	246	234	0.00
16	A_u	3155	3005	61.38
17	A_u	3123	2975	2.81
18	A_u	3048	2904	58.78
19	A_u	1526	1454	5.72
20	A_u	1491	1420	3.33
21	A_u	1422	1354	15.05
22	A_u	1342	1279	2.24
23	A_u	1106	1053	2.61
24	A_u	984	937	0.74
25	A_u	944	900	2.29
26	A_u	345	328	0.01
27	A_u	196	186	0.02
28	A_u	80	77	0.00
29	B_g	3141	2992	0.00
30	B_g	3122	2974	0.00
31	B_g	3047	2903	0.00
32	B_g	1502	1430	0.00
33	B_g	1496	1425	0.00
34	B_g	1417	1350	0.00
35	B_g	1360	1296	0.00
36	B_g	1189	1133	0.00
37	B_g	971	925	0.00
38	B_g	941	896	0.00
39	B_g	436	415	0.00
40	B_g	195	185	0.00
41	B_u	3144	2995	81.20
42	B_u	3128	2979	154.23
43	B_u	3050	2906	88.31
44	B_u	3033	2890	36.30
45	B_u	1523	1451	31.69
46	B_u	1511	1440	16.19
47	B_u	1433	1365	21.55
48	B_u	1307	1245	4.46
49	B_u	1189	1132	7.08
50	B_u	1006	958	5.80
51	B_u	889	847	1.72
52	B_u	425	405	0.01
53	B_u	358	341	0.04
54	B_u	217	207	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41691.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 39715.4 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 wB97X-D/cc-pVDZ

A	B	C
0.14026	0.09655	0.06262

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.230	0.751	0.000
C2	0.230	-0.751	0.000
H3	-1.332	0.751	0.000
H4	1.332	-0.751	0.000
C5	0.230	1.548	1.230
C6	0.230	1.548	-1.230
C7	-0.230	-1.548	1.230
C8	-0.230	-1.548	-1.230
H9	1.321	1.667	1.224
H10	1.321	1.667	-1.224
H11	-1.321	-1.667	1.224
H12	-1.321	-1.667	-1.224
H13	-0.208	2.551	1.227
H14	-0.045	1.089	2.180
H15	-0.208	2.551	-1.227
H16	-0.045	1.089	-2.180
H17	0.208	-2.551	1.227
H18	0.045	-1.089	2.180
H19	0.208	-2.551	-1.227
H20	0.045	-1.089	-2.180

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		1.5710	1.1014	2.1667	1.5363	1.5363	2.6072	2.6072	2.1775	2.1775	2.9212	2.9212	2.1786	2.2137	2.1786	2.2137	3.5499	2.8659	3.5499	2.8659
C2	1.5710		2.1667	1.1014	2.6072	2.6072	1.5363	1.5363	2.9212	2.9212	2.1775	2.1775	3.5499	2.8659	3.5499	2.8659	2.1786	2.2137	2.1786	2.2137
H3	1.1014	2.1667		3.0573	2.1419	2.1419	2.8301	2.8301	3.0612	3.0612	2.7099	2.7099	2.4515	2.5538	2.4515	2.5538	3.8442	3.1673	3.8442	3.1673
H4	2.1667	1.1014	3.0573		2.8301	2.8301	2.1419	2.1419	2.7099	2.7099	3.0612	3.0612	3.8442	3.1673	3.8442	3.1673	2.4515	2.5538	2.4515	2.5538
C5	1.5363	2.6072	2.1419	2.8301		2.4606	3.1293	3.9808	1.0969	2.6879	3.5692	4.3314	1.0950	1.0898	2.6900	3.4518	4.0989	2.8086	4.7790	4.3146
C6	1.5363	2.6072	2.1419	2.8301	2.4606		3.9808	3.1293	2.6879	1.0969	4.3314	3.5692	2.6900	3.4518	1.0950	1.0898	4.7790	4.3146	4.0989	2.8086
C7	2.6072	1.5363	2.8301	2.1419	3.1293	3.9808		2.4606	3.5692	4.3314	1.0969	2.6879	4.0989	2.8086	4.7790	4.3146	1.0950	1.0898	2.6900	3.4518
C8	2.6072	1.5363	2.8301	2.1419	3.9808	3.1293	2.4606		4.3314	3.5692	2.6879	1.0969	4.7790	4.3146	4.0989	2.8086	2.6900	3.4518	1.0950	1.0898
H9	2.1775	2.9212	3.0612	2.7099	1.0969	2.6879	3.5692	4.3314		2.4473	4.2535	4.9073	1.7655	1.7643	3.0202	3.7125	4.3627	3.1841	5.0038	4.5616
H10	2.1775	2.9212	3.0612	2.7099	2.6879	1.0969	4.3314	3.5692	2.4473		4.9073	4.2535	3.0202	3.7125	1.7655	1.7643	5.0038	4.5616	4.3627	3.1841
H11	2.9212	2.1775	2.7099	3.0612	3.5692	4.3314	1.0969	2.6879	4.2535	4.9073		2.4473	4.3627	3.1841	5.0038	4.5616	1.7655	1.7643	3.0202	3.7125
H12	2.9212	2.1775	2.7099	3.0612	4.3314	3.5692	2.6879	1.0969	4.9073	4.2535	2.4473		5.0038	4.5616	4.3627	3.1841	3.0202	3.7125	1.7655	1.7643
H13	2.1786	3.5499	2.4515	3.8442	1.0950	2.6900	4.0989	4.7790	1.7655	3.0202	4.3627	5.0038		1.7530	2.4536	3.7108	5.1194	3.7715	5.6769	4.9921
H14	2.2137	2.8659	2.5538	3.1673	1.0898	3.4518	2.8086	4.3146	1.7643	3.7125	3.1841	4.5616	1.7530		3.7108	4.3598	3.7715	2.1799	4.9921	4.8744
H15	2.1786	3.5499	2.4515	3.8442	2.6900	1.0950	4.7790	4.0989	3.0202	1.7655	5.0038	4.3627	2.4536	3.7108		1.7530	5.6769	4.9921	5.1194	3.7715
H16	2.2137	2.8659	2.5538	3.1673	3.4518	1.0898	4.3146	2.8086	3.7125	1.7643	4.5616	3.1841	3.7108	4.3598	1.7530		4.9921	4.8744	3.7715	2.1799
H17	3.5499	2.1786	3.8442	2.4515	4.0989	4.7790	1.0950	2.6900	4.3627	5.0038	1.7655	3.0202	5.1194	3.7715	5.6769	4.9921		1.7530	2.4536	3.7108
H18	2.8659	2.2137	3.1673	2.5538	2.8086	4.3146	1.0898	3.4518	3.1841	4.5616	1.7643	3.7125	3.7715	2.1799	4.9921	4.8744	1.7530		3.7108	4.3598
H19	3.5499	2.1786	3.8442	2.4515	4.7790	4.0989	2.6900	1.0950	5.0038	4.3627	3.0202	1.7655	5.6769	4.9921	5.1194	3.7715	2.4536	3.7108		1.7530
H20	2.8659	2.2137	3.1673	2.5538	4.3146	2.8086	3.4518	1.0898	4.5616	3.1841	3.7125	1.7643	4.9921	4.8744	3.7715	2.1799	3.7108	4.3598	1.7530

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	107.029	C1	C2	C7	114.077
C1	C2	C8	114.077	C1	C5	H9	110.459
C1	C5	H13	110.665	C1	C5	H14	113.826
C1	C6	H10	110.459	C1	C6	H15	110.665
C1	C6	H16	113.826	C2	C1	H3	107.029
C2	C1	C5	114.077	C2	C1	C6	114.077
C2	C7	H11	110.459	C2	C7	H17	110.665
C2	C7	H18	113.826	C2	C8	H12	110.459
C2	C8	H19	110.665	C2	C8	H20	113.826
H3	C1	C5	107.444	H3	C1	C6	107.444
H4	C2	C7	107.444	H4	C2	C8	107.444
C5	C1	C6	106.417	C7	C2	C8	106.417
H9	C5	H13	107.313	H9	C5	H14	107.576
H10	C6	H15	107.313	H10	C6	H16	107.576
H11	C7	H17	107.313	H11	C7	H18	107.576
H12	C8	H19	107.313	H12	C8	H20	107.576
H13	C5	H14	106.712	H15	C6	H16	106.712
H17	C7	H18	106.712	H19	C8	H20	106.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.125
2	C	0.125
3	H	0.139
4	H	0.139
5	C	-0.588
6	C	-0.588
7	C	-0.588
8	C	-0.588
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.150
14	H	0.151
15	H	0.150
16	H	0.151
17	H	0.150
18	H	0.151
19	H	0.150
20	H	0.151

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	-41.789	-0.431	0.000
y	-0.431	-42.267	0.000
z	0.000	0.000	-42.642

Traceless
	x	y	z
x	0.666	-0.431	0.000
y	-0.431	-0.051	0.000
z	0.000	0.000	-0.614

Polar
3z²-r²	-1.228
x²-y²	0.478
xy	-0.431
xz	0.000
yz	0.000

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

	x	y	z
x	9.548	0.265	0.000
y	0.265	11.442	0.000
z	0.000	0.000	10.910

<r²> (average value of r²) Å²

<r²>	208.332
(<r²>)^1/2	14.434

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

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