CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-236.902219
Energy at 298.15K	-236.917063
Nuclear repulsion energy	259.290294

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3035	3040	0.00
2	A_g	3007	3011	0.00
3	A_g	2948	2953	0.00
4	A_g	2892	2897	0.00
5	A_g	1453	1455	0.00
6	A_g	1437	1440	0.00
7	A_g	1369	1371	0.00
8	A_g	1321	1323	0.00
9	A_g	1163	1165	0.00
10	A_g	1149	1151	0.00
11	A_g	910	911	0.00
12	A_g	732	733	0.00
13	A_g	484	485	0.00
14	A_g	370	371	0.00
15	A_g	237	237	0.00
16	A_u	3035	3040	65.92
17	A_u	3001	3005	0.88
18	A_u	2942	2946	44.50
19	A_u	1434	1436	2.57
20	A_u	1415	1417	0.88
21	A_u	1348	1350	2.20
22	A_u	1289	1291	7.46
23	A_u	1040	1042	2.93
24	A_u	938	939	0.24
25	A_u	898	899	1.36
26	A_u	293	293	0.00
27	A_u	196	196	0.01
28	A_u	55	55	0.00
29	B_g	3022	3027	0.00
30	B_g	3001	3005	0.00
31	B_g	2941	2946	0.00
32	B_g	1423	1425	0.00
33	B_g	1417	1419	0.00
34	B_g	1342	1344	0.00
35	B_g	1300	1302	0.00
36	B_g	1131	1133	0.00
37	B_g	928	929	0.00
38	B_g	892	893	0.00
39	B_g	412	412	0.00
40	B_g	200	201	0.00
41	B_u	3025	3030	76.57
42	B_u	3008	3013	149.17
43	B_u	2946	2950	77.69
44	B_u	2905	2910	40.81
45	B_u	1443	1445	11.29
46	B_u	1432	1434	12.69
47	B_u	1360	1362	6.11
48	B_u	1261	1263	9.94
49	B_u	1131	1133	9.05
50	B_u	972	974	4.41
51	B_u	845	846	1.79
52	B_u	393	393	0.06
53	B_u	346	347	0.16
54	B_u	217	217	0.11

Unscaled Zero Point Vibrational Energy (zpe) 39838.2 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 39901.9 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 BLYP/cc-pVDZ

A	B	C
0.13779	0.09366	0.06103

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.000
C2	0.000	-0.783	0.000
H3	-1.068	1.108	0.000
H4	1.068	-1.108	0.000
C5	0.674	1.375	1.263
C6	0.674	1.375	-1.263
C7	-0.674	-1.375	1.263
C8	-0.674	-1.375	-1.263
H9	1.728	1.033	1.348
H10	1.728	1.033	-1.348
H11	-1.728	-1.033	1.348
H12	-1.728	-1.033	-1.348
H13	0.688	2.483	1.216
H14	0.152	1.092	2.197
H15	0.688	2.483	-1.216
H16	0.152	1.092	-2.197
H17	-0.688	-2.483	1.216
H18	-0.152	-1.092	2.197
H19	-0.688	-2.483	-1.216
H20	-0.152	-1.092	-2.197

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		1.5662	1.1159	2.1717	1.5486	1.5486	2.5893	2.5893	2.2058	2.2058	2.8460	2.8460	2.2007	2.2241	2.2007	2.2241	3.5526	2.8924	3.5526	2.8924
C2	1.5662		2.1717	1.1159	2.5893	2.5893	1.5486	1.5486	2.8460	2.8460	2.2058	2.2058	3.5526	2.8924	3.5526	2.8924	2.2007	2.2241	2.2007	2.2241
H3	1.1159	2.1717		3.0774	2.1674	2.1674	2.8131	2.8131	3.1046	3.1046	2.6145	2.6145	2.5402	2.5130	2.5402	2.5130	3.8105	3.2412	3.8105	3.2412
H4	2.1717	1.1159	3.0774		2.8131	2.8131	2.1674	2.1674	2.6145	2.6145	3.1046	3.1046	3.8105	3.2412	3.8105	3.2412	2.5402	2.5130	2.5402	2.5130
C5	1.5486	2.5893	2.1674	2.8131		2.5254	3.0617	3.9689	1.1118	2.8361	3.4017	4.2870	1.1095	1.1072	2.7157	3.5106	4.0913	2.7637	4.7836	4.3285
C6	1.5486	2.5893	2.1674	2.8131	2.5254		3.9689	3.0617	2.8361	1.1118	4.2870	3.4017	2.7157	3.5106	1.1095	1.1072	4.7836	4.3285	4.0913	2.7637
C7	2.5893	1.5486	2.8131	2.1674	3.0617	3.9689		2.5254	3.4017	4.2870	1.1118	2.8361	4.0913	2.7637	4.7836	4.3285	1.1095	1.1072	2.7157	3.5106
C8	2.5893	1.5486	2.8131	2.1674	3.9689	3.0617	2.5254		4.2870	3.4017	2.8361	1.1118	4.7836	4.3285	4.0913	2.7637	2.7157	3.5106	1.1095	1.1072
H9	2.2058	2.8460	3.1046	2.6145	1.1118	2.8361	3.4017	4.2870		2.6955	4.0264	4.8454	1.7896	1.7916	3.1242	3.8801	4.2680	2.9613	4.9773	4.5403
H10	2.2058	2.8460	3.1046	2.6145	2.8361	1.1118	4.2870	3.4017	2.6955		4.8454	4.0264	3.1242	3.8801	1.7896	1.7916	4.9773	4.5403	4.2680	2.9613
H11	2.8460	2.2058	2.6145	3.1046	3.4017	4.2870	1.1118	2.8361	4.0264	4.8454		2.6955	4.2680	2.9613	4.9773	4.5403	1.7896	1.7916	3.1242	3.8801
H12	2.8460	2.2058	2.6145	3.1046	4.2870	3.4017	2.8361	1.1118	4.8454	4.0264	2.6955		4.9773	4.5403	4.2680	2.9613	3.1242	3.8801	1.7896	1.7916
H13	2.2007	3.5526	2.5402	3.8105	1.1095	2.7157	4.0913	4.7836	1.7896	3.1242	4.2680	4.9773		1.7848	2.4328	3.7252	5.1533	3.8009	5.6987	5.0138
H14	2.2241	2.8924	2.5130	3.2412	1.1072	3.5106	2.7637	4.3285	1.7916	3.8801	2.9613	4.5403	1.7848		3.7252	4.3946	3.8009	2.2044	5.0138	4.9165
H15	2.2007	3.5526	2.5402	3.8105	2.7157	1.1095	4.7836	4.0913	3.1242	1.7896	4.9773	4.2680	2.4328	3.7252		1.7848	5.6987	5.0138	5.1533	3.8009
H16	2.2241	2.8924	2.5130	3.2412	3.5106	1.1072	4.3285	2.7637	3.8801	1.7916	4.5403	2.9613	3.7252	4.3946	1.7848		5.0138	4.9165	3.8009	2.2044
H17	3.5526	2.2007	3.8105	2.5402	4.0913	4.7836	1.1095	2.7157	4.2680	4.9773	1.7896	3.1242	5.1533	3.8009	5.6987	5.0138		1.7848	2.4328	3.7252
H18	2.8924	2.2241	3.2412	2.5130	2.7637	4.3285	1.1072	3.5106	2.9613	4.5403	1.7916	3.8801	3.8009	2.2044	5.0138	4.9165	1.7848		3.7252	4.3946
H19	3.5526	2.2007	3.8105	2.5402	4.7836	4.0913	2.7157	1.1095	4.9773	4.2680	3.1242	1.7896	5.6987	5.0138	5.1533	3.8009	2.4328	3.7252		1.7848
H20	2.8924	2.2241	3.2412	2.5130	4.3285	2.7637	3.5106	1.1072	4.5403	2.9613	3.8801	1.7916	5.0138	4.9165	3.8009	2.2044	3.7252	4.3946	1.7848

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	106.934	C1	C2	C7	112.456
C1	C2	C8	112.456	C1	C5	H9	110.943
C1	C5	H13	110.686	C1	C5	H14	112.682
C1	C6	H10	110.943	C1	C6	H15	110.686
C1	C6	H16	112.682	C2	C1	H3	106.934
C2	C1	C5	112.456	C2	C1	C6	112.456
C2	C7	H11	110.943	C2	C7	H17	110.686
C2	C7	H18	112.682	C2	C8	H12	110.943
C2	C8	H19	110.686	C2	C8	H20	112.682
H3	C1	C5	107.754	H3	C1	C6	107.754
H4	C2	C7	107.754	H4	C2	C8	107.754
C5	C1	C6	109.249	C7	C2	C8	109.249
H9	C5	H13	107.348	H9	C5	H14	107.686
H10	C6	H15	107.348	H10	C6	H16	107.686
H11	C7	H17	107.348	H11	C7	H18	107.686
H12	C8	H19	107.348	H12	C8	H20	107.686
H13	C5	H14	107.261	H15	C6	H16	107.261
H17	C7	H18	107.261	H19	C8	H20	107.261

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.059
2	C	-0.059
3	H	-0.036
4	H	-0.036
5	C	0.055
6	C	0.055
7	C	0.055
8	C	0.055
9	H	-0.002
10	H	-0.002
11	H	-0.002
12	H	-0.002
13	H	-0.006
14	H	0.000
15	H	-0.006
16	H	0.000
17	H	-0.006
18	H	0.000
19	H	-0.006
20	H	0.000

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	-42.349	-0.426	0.000
y	-0.426	-42.318	0.000
z	0.000	0.000	-42.783

Traceless
	x	y	z
x	0.201	-0.426	0.000
y	-0.426	0.248	0.000
z	0.000	0.000	-0.449

Polar
3z²-r²	-0.898
x²-y²	-0.031
xy	-0.426
xz	0.000
yz	0.000

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

	x	y	z
x	9.752	0.822	0.000
y	0.822	11.296	0.000
z	0.000	0.000	11.034

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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