CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-235.805640
Energy at 298.15K	-235.820808
Nuclear repulsion energy	261.148950

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	3022	0.00
2	A_g	3104	2995	0.00
3	A_g	3047	2940	0.00
4	A_g	3016	2910	0.00
5	A_g	1590	1534	0.00
6	A_g	1567	1512	0.00
7	A_g	1471	1420	0.00
8	A_g	1392	1343	0.00
9	A_g	1240	1196	0.00
10	A_g	1215	1172	0.00
11	A_g	943	910	0.00
12	A_g	760	733	0.00
13	A_g	497	480	0.00
14	A_g	390	376	0.00
15	A_g	242	233	0.00
16	A_u	3131	3021	58.41
17	A_u	3096	2988	0.54
18	A_u	3041	2934	31.99
19	A_u	1573	1518	6.01
20	A_u	1547	1493	1.98
21	A_u	1451	1400	15.75
22	A_u	1368	1320	3.70
23	A_u	1080	1043	3.99
24	A_u	994	959	0.14
25	A_u	961	927	3.91
26	A_u	314	303	0.00
27	A_u	205	198	0.03
28	A_u	63	61	0.00
29	B_g	3117	3007	0.00
30	B_g	3096	2988	0.00
31	B_g	3040	2933	0.00
32	B_g	1558	1503	0.00
33	B_g	1553	1498	0.00
34	B_g	1441	1391	0.00
35	B_g	1380	1332	0.00
36	B_g	1179	1138	0.00
37	B_g	979	944	0.00
38	B_g	951	918	0.00
39	B_g	433	418	0.00
40	B_g	211	203	0.00
41	B_u	3121	3011	68.65
42	B_u	3107	2998	130.54
43	B_u	3046	2939	62.76
44	B_u	3030	2923	10.26
45	B_u	1576	1520	22.25
46	B_u	1567	1512	18.48
47	B_u	1460	1409	19.38
48	B_u	1346	1299	4.84
49	B_u	1201	1159	11.42
50	B_u	1042	1006	13.00
51	B_u	862	831	2.66
52	B_u	410	395	0.40
53	B_u	350	338	0.28
54	B_u	219	212	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41851.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 40382.0 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 B3LYP/3-21G

A	B	C
0.13943	0.09504	0.06195

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.779	0.000
C2	0.000	-0.779	0.000
H3	-1.050	1.108	0.000
H4	1.050	-1.108	0.000
C5	0.697	1.352	1.257
C6	0.697	1.352	-1.257
C7	-0.697	-1.352	1.257
C8	-0.697	-1.352	-1.257
H9	1.730	0.987	1.313
H10	1.730	0.987	-1.313
H11	-1.730	-0.987	1.313
H12	-1.730	-0.987	-1.313
H13	0.726	2.447	1.208
H14	0.179	1.069	2.178
H15	0.726	2.447	-1.208
H16	0.179	1.069	-2.178
H17	-0.726	-2.447	1.208
H18	-0.179	-1.069	2.178
H19	-0.726	-2.447	-1.208
H20	-0.179	-1.069	-2.178

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		1.5579	1.1004	2.1596	1.5477	1.5477	2.5709	2.5709	2.1820	2.1820	2.7992	2.7992	2.1837	2.2044	2.1837	2.2044	3.5204	2.8621	3.5204	2.8621
C2	1.5579		2.1596	1.1004	2.5709	2.5709	1.5477	1.5477	2.7992	2.7992	2.1820	2.1820	3.5204	2.8621	3.5204	2.8621	2.1837	2.2044	2.1837	2.2044
H3	1.1004	2.1596		3.0533	2.1661	2.1661	2.7857	2.7857	3.0771	3.0771	2.5643	2.5643	2.5307	2.5008	2.5307	2.5008	3.7690	3.2007	3.7690	3.2007
H4	2.1596	1.1004	3.0533		2.7857	2.7857	2.1661	2.1661	2.5643	2.5643	3.0771	3.0771	3.7690	3.2007	3.7690	3.2007	2.5307	2.5008	2.5307	2.5008
C5	1.5477	2.5709	2.1661	2.7857		2.5144	3.0431	3.9475	1.0975	2.7941	3.3715	4.2390	1.0962	1.0938	2.6973	3.4854	4.0576	2.7350	4.7474	4.2932
C6	1.5477	2.5709	2.1661	2.7857	2.5144		3.9475	3.0431	2.7941	1.0975	4.2390	3.3715	2.6973	3.4854	1.0962	1.0938	4.7474	4.2932	4.0576	2.7350
C7	2.5709	1.5477	2.7857	2.1661	3.0431	3.9475		2.5144	3.3715	4.2390	1.0975	2.7941	4.0576	2.7350	4.7474	4.2932	1.0962	1.0938	2.6973	3.4854
C8	2.5709	1.5477	2.7857	2.1661	3.9475	3.0431	2.5144		4.2390	3.3715	2.7941	1.0975	4.7474	4.2932	4.0576	2.7350	2.6973	3.4854	1.0962	1.0938
H9	2.1820	2.7992	3.0771	2.5643	1.0975	2.7941	3.3715	4.2390		2.6259	3.9837	4.7714	1.7758	1.7783	3.0817	3.8210	4.2231	2.9360	4.9171	4.4786
H10	2.1820	2.7992	3.0771	2.5643	2.7941	1.0975	4.2390	3.3715	2.6259		4.7714	3.9837	3.0817	3.8210	1.7758	1.7783	4.9171	4.4786	4.2231	2.9360
H11	2.7992	2.1820	2.5643	3.0771	3.3715	4.2390	1.0975	2.7941	3.9837	4.7714		2.6259	4.2231	2.9360	4.9171	4.4786	1.7758	1.7783	3.0817	3.8210
H12	2.7992	2.1820	2.5643	3.0771	4.2390	3.3715	2.7941	1.0975	4.7714	3.9837	2.6259		4.9171	4.4786	4.2231	2.9360	3.0817	3.8210	1.7758	1.7783
H13	2.1837	3.5204	2.5307	3.7690	1.0962	2.6973	4.0576	4.7474	1.7758	3.0817	4.2231	4.9171		1.7715	2.4157	3.6959	5.1051	3.7584	5.6477	4.9646
H14	2.2044	2.8621	2.5008	3.2007	1.0938	3.4854	2.7350	4.2932	1.7783	3.8210	2.9360	4.4786	1.7715		3.6959	4.3556	3.7584	2.1686	4.9646	4.8656
H15	2.1837	3.5204	2.5307	3.7690	2.6973	1.0962	4.7474	4.0576	3.0817	1.7758	4.9171	4.2231	2.4157	3.6959		1.7715	5.6477	4.9646	5.1051	3.7584
H16	2.2044	2.8621	2.5008	3.2007	3.4854	1.0938	4.2932	2.7350	3.8210	1.7783	4.4786	2.9360	3.6959	4.3556	1.7715		4.9646	4.8656	3.7584	2.1686
H17	3.5204	2.1837	3.7690	2.5307	4.0576	4.7474	1.0962	2.6973	4.2231	4.9171	1.7758	3.0817	5.1051	3.7584	5.6477	4.9646		1.7715	2.4157	3.6959
H18	2.8621	2.2044	3.2007	2.5008	2.7350	4.2932	1.0938	3.4854	2.9360	4.4786	1.7783	3.8210	3.7584	2.1686	4.9646	4.8656	1.7715		3.6959	4.3556
H19	3.5204	2.1837	3.7690	2.5307	4.7474	4.0576	2.6973	1.0962	4.9171	4.2231	3.0817	1.7758	5.6477	4.9646	5.1051	3.7584	2.4157	3.6959		1.7715
H20	2.8621	2.2044	3.2007	2.5008	4.2932	2.7350	3.4854	1.0938	4.4786	2.9360	3.8210	1.7783	4.9646	4.8656	3.7584	2.1686	3.6959	4.3556	1.7715

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	107.414	C1	C2	C7	111.750
C1	C2	C8	111.750	C1	C5	H9	109.986
C1	C5	H13	110.197	C1	C5	H14	111.986
C1	C6	H10	109.986	C1	C6	H15	110.197
C1	C6	H16	111.986	C2	C1	H3	107.414
C2	C1	C5	111.750	C2	C1	C6	111.750
C2	C7	H11	109.986	C2	C7	H17	110.197
C2	C7	H18	111.986	C2	C8	H12	109.986
C2	C8	H19	110.197	C2	C8	H20	111.986
H3	C1	C5	108.593	H3	C1	C6	108.593
H4	C2	C7	108.593	H4	C2	C8	108.593
C5	C1	C6	108.643	C7	C2	C8	108.643
H9	C5	H13	108.091	H9	C5	H14	108.492
H10	C6	H15	108.091	H10	C6	H16	108.492
H11	C7	H17	108.091	H11	C7	H18	108.492
H12	C8	H19	108.091	H12	C8	H20	108.492
H13	C5	H14	107.980	H15	C6	H16	107.980
H17	C7	H18	107.980	H19	C8	H20	107.980

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.217	0.240
2	C	-0.217	0.247
3	H	0.180	0.008
4	H	0.180	0.009
5	C	-0.533	-0.484
6	C	-0.533	-0.484
7	C	-0.533	-0.503
8	C	-0.533	-0.503
9	H	0.181	0.117
10	H	0.181	0.117
11	H	0.181	0.122
12	H	0.181	0.122
13	H	0.183	0.126
14	H	0.188	0.116
15	H	0.183	0.126
16	H	0.188	0.116
17	H	0.183	0.131
18	H	0.188	0.122
19	H	0.183	0.131
20	H	0.188	0.122

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	0.004	0.000	0.000	0.004

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.582	-0.276	0.000
y	-0.276	-41.545	0.000
z	0.000	0.000	-41.925

Traceless
	x	y	z
x	0.154	-0.276	0.000
y	-0.276	0.209	0.000
z	0.000	0.000	-0.362

Polar
3z²-r²	-0.724
x²-y²	-0.037
xy	-0.276
xz	0.000
yz	0.000

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

	x	y	z
x	8.365	0.658	0.000
y	0.658	9.557	0.000
z	0.000	0.000	9.190

<r²> (average value of r²) Å²

<r²>	209.809
(<r²>)^1/2	14.485

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

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