CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-236.814777
Energy at 298.15K	-236.805271
HF Energy	-237.082491
Nuclear repulsion energy	261.501669

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	3007	0.00
2	A_g	3103	2980	0.00
3	A_g	3044	2923	0.00
4	A_g	2989	2871	0.00
5	A_g	1556	1494	0.00
6	A_g	1534	1473	0.00
7	A_g	1452	1394	0.00
8	A_g	1397	1342	0.00
9	A_g	1224	1176	0.00
10	A_g	1206	1158	0.00
11	A_g	953	915	0.00
12	A_g	760	730	0.00
13	A_g	498	479	0.00
14	A_g	391	375	0.00
15	A_g	242	233	0.00
16	A_u	3131	3007	67.80
17	A_u	3097	2974	0.85
18	A_u	3038	2917	41.31
19	A_u	1537	1476	4.00
20	A_u	1514	1454	1.10
21	A_u	1432	1375	5.41
22	A_u	1356	1303	5.56
23	A_u	1088	1045	2.15
24	A_u	982	943	0.30
25	A_u	940	902	2.04
26	A_u	313	301	0.00
27	A_u	200	192	0.03
28	A_u	59	57	0.00
29	B_g	3117	2993	0.00
30	B_g	3097	2974	0.00
31	B_g	3037	2916	0.00
32	B_g	1522	1462	0.00
33	B_g	1518	1457	0.00
34	B_g	1426	1369	0.00
35	B_g	1371	1317	0.00
36	B_g	1183	1136	0.00
37	B_g	969	930	0.00
38	B_g	932	895	0.00
39	B_g	425	408	0.00
40	B_g	205	196	0.00
41	B_u	3120	2996	82.59
42	B_u	3105	2982	154.34
43	B_u	3042	2921	71.29
44	B_u	3003	2883	38.16
45	B_u	1541	1480	14.70
46	B_u	1532	1471	13.69
47	B_u	1444	1387	9.47
48	B_u	1325	1272	8.60
49	B_u	1189	1142	8.24
50	B_u	1014	974	5.71
51	B_u	875	841	2.00
52	B_u	408	391	0.08
53	B_u	353	339	0.14
54	B_u	221	212	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41569.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 39919.0 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/6-31G*

A	B	C
0.13982	0.09530	0.06201

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.777	0.000
C2	0.000	-0.777	0.000
H3	-1.054	1.101	0.000
H4	1.054	-1.101	0.000
C5	0.671	1.362	1.255
C6	0.671	1.362	-1.255
C7	-0.671	-1.362	1.255
C8	-0.671	-1.362	-1.255
H9	1.709	1.014	1.343
H10	1.709	1.014	-1.343
H11	-1.709	-1.014	1.343
H12	-1.709	-1.014	-1.343
H13	0.695	2.457	1.204
H14	0.147	1.089	2.176
H15	0.695	2.457	-1.204
H16	0.147	1.089	-2.176
H17	-0.695	-2.457	1.204
H18	-0.147	-1.089	2.176
H19	-0.695	-2.457	-1.204
H20	-0.147	-1.089	-2.176

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		1.5531	1.1023	2.1526	1.5386	1.5386	2.5687	2.5687	2.1861	2.1861	2.8156	2.8156	2.1811	2.2033	2.1811	2.2033	3.5199	2.8703	3.5199	2.8703
C2	1.5531		2.1526	1.1023	2.5687	2.5687	1.5386	1.5386	2.8156	2.8156	2.1861	2.1861	3.5199	2.8703	3.5199	2.8703	2.1811	2.2033	2.1811	2.2033
H3	1.1023	2.1526		3.0472	2.1486	2.1486	2.7903	2.7903	3.0726	3.0726	2.5889	2.5889	2.5195	2.4855	2.5195	2.4855	3.7729	3.2175	3.7729	3.2175
H4	2.1526	1.1023	3.0472		2.7903	2.7903	2.1486	2.1486	2.5889	2.5889	3.0726	3.0726	3.7729	3.2175	3.7729	3.2175	2.5195	2.4855	2.5195	2.4855
C5	1.5386	2.5687	2.1486	2.7903		2.5093	3.0369	3.9395	1.0984	2.8188	3.3638	4.2490	1.0964	1.0942	2.6915	3.4811	4.0566	2.7439	4.7432	4.2953
C6	1.5386	2.5687	2.1486	2.7903	2.5093		3.9395	3.0369	2.8188	1.0984	4.2490	3.3638	2.6915	3.4811	1.0964	1.0942	4.7432	4.2953	4.0566	2.7439
C7	2.5687	1.5386	2.7903	2.1486	3.0369	3.9395		2.5093	3.3638	4.2490	1.0984	2.8188	4.0566	2.7439	4.7432	4.2953	1.0964	1.0942	2.6915	3.4811
C8	2.5687	1.5386	2.7903	2.1486	3.9395	3.0369	2.5093		4.2490	3.3638	2.8188	1.0984	4.7432	4.2953	4.0566	2.7439	2.6915	3.4811	1.0964	1.0942
H9	2.1861	2.8156	3.0726	2.5889	1.0984	2.8188	3.3638	4.2490		2.6856	3.9736	4.7960	1.7692	1.7714	3.0979	3.8504	4.2243	2.9262	4.9306	4.5000
H10	2.1861	2.8156	3.0726	2.5889	2.8188	1.0984	4.2490	3.3638	2.6856		4.7960	3.9736	3.0979	3.8504	1.7692	1.7714	4.9306	4.5000	4.2243	2.9262
H11	2.8156	2.1861	2.5889	3.0726	3.3638	4.2490	1.0984	2.8188	3.9736	4.7960		2.6856	4.2243	2.9262	4.9306	4.5000	1.7692	1.7714	3.0979	3.8504
H12	2.8156	2.1861	2.5889	3.0726	4.2490	3.3638	2.8188	1.0984	4.7960	3.9736	2.6856		4.9306	4.5000	4.2243	2.9262	3.0979	3.8504	1.7692	1.7714
H13	2.1811	3.5199	2.5195	3.7729	1.0964	2.6915	4.0566	4.7432	1.7692	3.0979	4.2243	4.9306		1.7651	2.4079	3.6871	5.1071	3.7726	5.6463	4.9711
H14	2.2033	2.8703	2.4855	3.2175	1.0942	3.4811	2.7439	4.2953	1.7714	3.8504	2.9262	4.5000	1.7651		3.6871	4.3520	3.7726	2.1987	4.9711	4.8759
H15	2.1811	3.5199	2.5195	3.7729	2.6915	1.0964	4.7432	4.0566	3.0979	1.7692	4.9306	4.2243	2.4079	3.6871		1.7651	5.6463	4.9711	5.1071	3.7726
H16	2.2033	2.8703	2.4855	3.2175	3.4811	1.0942	4.2953	2.7439	3.8504	1.7714	4.5000	2.9262	3.6871	4.3520	1.7651		4.9711	4.8759	3.7726	2.1987
H17	3.5199	2.1811	3.7729	2.5195	4.0566	4.7432	1.0964	2.6915	4.2243	4.9306	1.7692	3.0979	5.1071	3.7726	5.6463	4.9711		1.7651	2.4079	3.6871
H18	2.8703	2.2033	3.2175	2.4855	2.7439	4.2953	1.0942	3.4811	2.9262	4.5000	1.7714	3.8504	3.7726	2.1987	4.9711	4.8759	1.7651		3.6871	4.3520
H19	3.5199	2.1811	3.7729	2.5195	4.7432	4.0566	2.6915	1.0964	4.9306	4.2243	3.0979	1.7692	5.6463	4.9711	5.1071	3.7726	2.4079	3.6871		1.7651
H20	2.8703	2.2033	3.2175	2.4855	4.2953	2.7439	3.4811	1.0942	4.5000	2.9262	3.8504	1.7714	4.9711	4.8759	3.7726	2.1987	3.6871	4.3520	1.7651

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	106.954	C1	C2	C7	114.277
C1	C2	C8	114.277	C1	C5	H9	110.638
C1	C5	H13	110.763	C1	C5	H14	113.928
C1	C6	H10	110.638	C1	C6	H15	110.763
C1	C6	H16	113.928	C2	C1	H3	106.954
C2	C1	C5	114.277	C2	C1	C6	114.277
C2	C7	H11	110.638	C2	C7	H17	110.763
C2	C7	H18	113.928	C2	C8	H12	110.638
C2	C8	H19	110.763	C2	C8	H20	113.928
H3	C1	C5	107.330	H3	C1	C6	107.330
H4	C2	C7	107.330	H4	C2	C8	107.330
C5	C1	C6	106.285	C7	C2	C8	106.285
H9	C5	H13	107.134	H9	C5	H14	107.429
H10	C6	H15	107.134	H10	C6	H16	107.429
H11	C7	H17	107.134	H11	C7	H18	107.429
H12	C8	H19	107.134	H12	C8	H20	107.429
H13	C5	H14	106.627	H15	C6	H16	106.627
H17	C7	H18	106.627	H19	C8	H20	106.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.055	-0.267	0.297
2	C	-0.055	0.049	0.305
3	H	0.115	0.058	-0.030
4	H	0.115	0.047	-0.028
5	C	-0.450	-0.267	-0.411
6	C	-0.450	0.058	-0.411
7	C	-0.450	0.049	-0.429
8	C	-0.450	0.047	-0.429
9	H	0.137	-0.267	0.087
10	H	0.137	0.049	0.087
11	H	0.137	0.058	0.093
12	H	0.137	0.047	0.093
13	H	0.138	0.290	0.100
14	H	0.145	-0.064	0.090
15	H	0.138	0.290	0.100
16	H	0.145	-0.064	0.090
17	H	0.138	-0.267	0.104
18	H	0.145	0.049	0.095
19	H	0.138	0.047	0.104
20	H	0.145	0.058	0.095

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	0.000	0.000	0.000	0.000
AIM
ESP	0.003	0.000	0.000	0.003

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	209.684
(<r²>)^1/2	14.480

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

using model chemistry: G3B3

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: G3B3

States and conformations

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