CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-236.977908
Energy at 298.15K	-236.992738
Nuclear repulsion energy	259.759821

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3027	3016	0.00
2	A_g	3002	2991	0.00
3	A_g	2950	2939	0.00
4	A_g	2894	2882	0.00
5	A_g	1488	1483	0.00
6	A_g	1471	1465	0.00
7	A_g	1389	1383	0.00
8	A_g	1327	1322	0.00
9	A_g	1172	1167	0.00
10	A_g	1154	1150	0.00
11	A_g	904	900	0.00
12	A_g	728	725	0.00
13	A_g	485	483	0.00
14	A_g	366	364	0.00
15	A_g	229	228	0.00
16	A_u	3027	3015	73.83
17	A_u	2996	2985	2.02
18	A_u	2944	2932	46.47
19	A_u	1470	1464	4.92
20	A_u	1452	1446	1.28
21	A_u	1366	1361	7.68
22	A_u	1301	1296	4.86
23	A_u	1034	1030	3.50
24	A_u	942	939	0.02
25	A_u	906	903	1.57
26	A_u	282	281	0.00
27	A_u	195	194	0.01
28	A_u	59	59	0.00
29	B_g	3013	3001	0.00
30	B_g	2996	2985	0.00
31	B_g	2943	2931	0.00
32	B_g	1459	1454	0.00
33	B_g	1453	1447	0.00
34	B_g	1359	1354	0.00
35	B_g	1313	1308	0.00
36	B_g	1129	1125	0.00
37	B_g	930	926	0.00
38	B_g	900	896	0.00
39	B_g	412	410	0.00
40	B_g	194	193	0.00
41	B_u	3016	3004	88.84
42	B_u	3004	2992	169.40
43	B_u	2948	2936	81.84
44	B_u	2908	2897	33.58
45	B_u	1476	1471	18.17
46	B_u	1469	1464	16.48
47	B_u	1381	1375	12.53
48	B_u	1274	1269	6.40
49	B_u	1139	1135	9.39
50	B_u	978	974	5.14
51	B_u	834	831	1.56
52	B_u	399	397	0.03
53	B_u	344	343	0.12
54	B_u	210	209	0.07

Unscaled Zero Point Vibrational Energy (zpe) 40018.8 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 39862.7 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/6-311G**

A	B	C
0.13803	0.09374	0.06104

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.748	0.000
C2	0.233	-0.748	0.000
H3	-1.339	0.741	0.000
H4	1.339	-0.741	0.000
C5	0.233	1.514	1.264
C6	0.233	1.514	-1.264
C7	-0.233	-1.514	1.264
C8	-0.233	-1.514	-1.264
H9	1.332	1.503	1.347
H10	1.332	1.503	-1.347
H11	-1.332	-1.503	1.347
H12	-1.332	-1.503	-1.347
H13	-0.084	2.566	1.215
H14	-0.179	1.090	2.189
H15	-0.084	2.566	-1.215
H16	-0.179	1.090	-2.189
H17	0.084	-2.566	1.215
H18	0.179	-1.090	2.189
H19	0.084	-2.566	-1.215
H20	0.179	-1.090	-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		1.5664	1.1064	2.1655	1.5495	1.5495	2.5908	2.5908	2.1989	2.1989	2.8442	2.8442	2.1924	2.2159	2.1924	2.2159	3.5442	2.8874	3.5442	2.8874
C2	1.5664		2.1655	1.1064	2.5908	2.5908	1.5495	1.5495	2.8442	2.8442	2.1989	2.1989	3.5442	2.8874	3.5442	2.8874	2.1924	2.2159	2.1924	2.2159
H3	1.1064	2.1655		3.0617	2.1601	2.1601	2.8119	2.8119	3.0875	3.0875	2.6177	2.6177	2.5268	2.5015	2.5268	2.5015	3.8005	3.2326	3.8005	3.2326
H4	2.1655	1.1064	3.0617		2.8119	2.8119	2.1601	2.1601	2.6177	2.6177	3.0875	3.0875	3.8005	3.2326	3.8005	3.2326	2.5268	2.5015	2.5268	2.5015
C5	1.5495	2.5908	2.1601	2.8119		2.5273	3.0635	3.9715	1.1023	2.8329	3.3999	4.2859	1.1003	1.0979	2.7116	3.5026	4.0835	2.7638	4.7767	4.3245
C6	1.5495	2.5908	2.1601	2.8119	2.5273		3.9715	3.0635	2.8329	1.1023	4.2859	3.3999	2.7116	3.5026	1.1003	1.0979	4.7767	4.3245	4.0835	2.7638
C7	2.5908	1.5495	2.8119	2.1601	3.0635	3.9715		2.5273	3.3999	4.2859	1.1023	2.8329	4.0835	2.7638	4.7767	4.3245	1.1003	1.0979	2.7116	3.5026
C8	2.5908	1.5495	2.8119	2.1601	3.9715	3.0635	2.5273		4.2859	3.3999	2.8329	1.1023	4.7767	4.3245	4.0835	2.7638	2.7116	3.5026	1.1003	1.0979
H9	2.1989	2.8442	3.0875	2.6177	1.1023	2.8329	3.3999	4.2859		2.6946	4.0169	4.8370	1.7757	1.7784	3.1148	3.8676	4.2588	2.9598	4.9685	4.5339
H10	2.1989	2.8442	3.0875	2.6177	2.8329	1.1023	4.2859	3.3999	2.6946		4.8370	4.0169	3.1148	3.8676	1.7757	1.7784	4.9685	4.5339	4.2588	2.9598
H11	2.8442	2.1989	2.6177	3.0875	3.3999	4.2859	1.1023	2.8329	4.0169	4.8370		2.6946	4.2588	2.9598	4.9685	4.5339	1.7757	1.7784	3.1148	3.8676
H12	2.8442	2.1989	2.6177	3.0875	4.2859	3.3999	2.8329	1.1023	4.8370	4.0169	2.6946		4.9685	4.5339	4.2588	2.9598	3.1148	3.8676	1.7757	1.7784
H13	2.1924	3.5442	2.5268	3.8005	1.1003	2.7116	4.0835	4.7767	1.7757	3.1148	4.2588	4.9685		1.7712	2.4304	3.7115	5.1357	3.7929	5.6818	5.0025
H14	2.2159	2.8874	2.5015	3.2326	1.0979	3.5026	2.7638	4.3245	1.7784	3.8676	2.9598	4.5339	1.7712		3.7115	4.3773	3.7929	2.2091	5.0025	4.9032
H15	2.1924	3.5442	2.5268	3.8005	2.7116	1.1003	4.7767	4.0835	3.1148	1.7757	4.9685	4.2588	2.4304	3.7115		1.7712	5.6818	5.0025	5.1357	3.7929
H16	2.2159	2.8874	2.5015	3.2326	3.5026	1.0979	4.3245	2.7638	3.8676	1.7784	4.5339	2.9598	3.7115	4.3773	1.7712		5.0025	4.9032	3.7929	2.2091
H17	3.5442	2.1924	3.8005	2.5268	4.0835	4.7767	1.1003	2.7116	4.2588	4.9685	1.7757	3.1148	5.1357	3.7929	5.6818	5.0025		1.7712	2.4304	3.7115
H18	2.8874	2.2159	3.2326	2.5015	2.7638	4.3245	1.0979	3.5026	2.9598	4.5339	1.7784	3.8676	3.7929	2.2091	5.0025	4.9032	1.7712		3.7115	4.3773
H19	3.5442	2.1924	3.8005	2.5268	4.7767	4.0835	2.7116	1.1003	4.9685	4.2588	3.1148	1.7757	5.6818	5.0025	5.1357	3.7929	2.4304	3.7115		1.7712
H20	2.8874	2.2159	3.2326	2.5015	4.3245	2.7638	3.5026	1.0979	4.5339	2.9598	3.8676	1.7784	5.0025	4.9032	3.7929	2.2091	3.7115	4.3773	1.7712

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	106.972	C1	C2	C7	112.497
C1	C2	C8	112.497	C1	C5	H9	110.908
C1	C5	H13	110.519	C1	C5	H14	112.531
C1	C6	H10	110.908	C1	C6	H15	110.519
C1	C6	H16	112.531	C2	C1	H3	106.972
C2	C1	C5	112.497	C2	C1	C6	112.497
C2	C7	H11	110.908	C2	C7	H17	110.519
C2	C7	H18	112.531	C2	C8	H12	110.908
C2	C8	H19	110.519	C2	C8	H20	112.531
H3	C1	C5	107.674	H3	C1	C6	107.674
H4	C2	C7	107.674	H4	C2	C8	107.674
C5	C1	C6	109.276	C7	C2	C8	109.276
H9	C5	H13	107.448	H9	C5	H14	107.857
H10	C6	H15	107.448	H10	C6	H16	107.857
H11	C7	H17	107.448	H11	C7	H18	107.857
H12	C8	H19	107.448	H12	C8	H20	107.857
H13	C5	H14	107.367	H15	C6	H16	107.367
H17	C7	H18	107.367	H19	C8	H20	107.367

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.160
2	C	-0.160
3	H	0.098
4	H	0.098
5	C	-0.261
6	C	-0.261
7	C	-0.261
8	C	-0.261
9	H	0.093
10	H	0.093
11	H	0.093
12	H	0.093
13	H	0.097
14	H	0.101
15	H	0.097
16	H	0.101
17	H	0.097
18	H	0.101
19	H	0.097
20	H	0.101

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	-42.527	-0.422	0.000
y	-0.422	-43.051	0.000
z	0.000	0.000	-43.350

Traceless
	x	y	z
x	0.674	-0.422	0.000
y	-0.422	-0.113	0.000
z	0.000	0.000	-0.561

Polar
3z²-r²	-1.122
x²-y²	0.524
xy	-0.422
xz	0.000
yz	0.000

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

	x	y	z
x	9.695	0.244	0.000
y	0.244	11.914	0.000
z	0.000	0.000	11.339

<r²> (average value of r²) Å²

<r²>	213.245
(<r²>)^1/2	14.603

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

using model chemistry: BLYP/6-311G**

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/6-311G**

States and conformations

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