CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-236.922714
Energy at 298.15K	-236.937574
Nuclear repulsion energy	259.601998

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3050	3027	0.00
2	A_g	3023	3000	0.00
3	A_g	2965	2942	0.00
4	A_g	2907	2884	0.00
5	A_g	1501	1490	0.00
6	A_g	1482	1470	0.00
7	A_g	1400	1390	0.00
8	A_g	1341	1331	0.00
9	A_g	1179	1169	0.00
10	A_g	1162	1153	0.00
11	A_g	910	903	0.00
12	A_g	730	725	0.00
13	A_g	483	479	0.00
14	A_g	375	372	0.00
15	A_g	237	235	0.00
16	A_u	3050	3026	69.56
17	A_u	3017	2993	0.83
18	A_u	2959	2936	44.72
19	A_u	1483	1471	3.19
20	A_u	1462	1450	0.71
21	A_u	1378	1368	2.25
22	A_u	1307	1297	7.34
23	A_u	1041	1033	2.63
24	A_u	947	939	0.11
25	A_u	908	901	1.83
26	A_u	300	298	0.01
27	A_u	196	194	0.03
28	A_u	59	58	0.00
29	B_g	3037	3014	0.00
30	B_g	3017	2994	0.00
31	B_g	2958	2935	0.00
32	B_g	1470	1459	0.00
33	B_g	1464	1453	0.00
34	B_g	1371	1360	0.00
35	B_g	1320	1310	0.00
36	B_g	1137	1128	0.00
37	B_g	933	926	0.00
38	B_g	901	894	0.00
39	B_g	412	409	0.00
40	B_g	201	200	0.00
41	B_u	3040	3017	82.66
42	B_u	3025	3001	155.96
43	B_u	2963	2940	74.36
44	B_u	2920	2897	39.40
45	B_u	1489	1477	10.04
46	B_u	1479	1467	11.74
47	B_u	1390	1380	6.28
48	B_u	1280	1270	10.46
49	B_u	1146	1137	9.37
50	B_u	982	974	5.61
51	B_u	840	833	1.95
52	B_u	395	392	0.09
53	B_u	344	342	0.16
54	B_u	214	213	0.05

Unscaled Zero Point Vibrational Energy (zpe) 40286.5 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 39976.3 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/6-31G**

A	B	C
0.13781	0.09375	0.06102

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

Geometric Data calculated at BLYP/6-31G**

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	-1.060	1.107	0.000
H4	1.060	-1.107	0.000
C5	0.674	1.375	1.264
C6	0.674	1.375	-1.264
C7	-0.674	-1.375	1.264
C8	-0.674	-1.375	-1.264
H9	1.720	1.034	1.350
H10	1.720	1.034	-1.350
H11	-1.720	-1.034	1.350
H12	-1.720	-1.034	-1.350
H13	0.689	2.476	1.217
H14	0.153	1.094	2.191
H15	0.689	2.476	-1.217
H16	0.153	1.094	-2.191
H17	-0.689	-2.476	1.217
H18	-0.153	-1.094	2.191
H19	-0.689	-2.476	-1.217
H20	-0.153	-1.094	-2.191

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		1.5666	1.1089	2.1677	1.5499	1.5499	2.5904	2.5904	2.2012	2.2012	2.8432	2.8432	2.1959	2.2187	2.1959	2.2187	3.5468	2.8898	3.5468	2.8898
C2	1.5666		2.1677	1.1089	2.5904	2.5904	1.5499	1.5499	2.8432	2.8432	2.2012	2.2012	3.5468	2.8898	3.5468	2.8898	2.1959	2.2187	2.1959	2.2187
H3	1.1089	2.1677		3.0665	2.1627	2.1627	2.8125	2.8125	3.0922	3.0922	2.6157	2.6157	2.5331	2.5050	2.5331	2.5050	3.8026	3.2363	3.8026	3.2363
H4	2.1677	1.1089	3.0665		2.8125	2.8125	2.1627	2.1627	2.6157	2.6157	3.0922	3.0922	3.8026	3.2363	3.8026	3.2363	2.5331	2.5050	2.5331	2.5050
C5	1.5499	2.5904	2.1627	2.8125		2.5283	3.0625	3.9713	1.1042	2.8365	3.3973	4.2858	1.1023	1.1001	2.7144	3.5059	4.0857	2.7642	4.7797	4.3269
C6	1.5499	2.5904	2.1627	2.8125	2.5283		3.9713	3.0625	2.8365	1.1042	4.2858	3.3973	2.7144	3.5059	1.1023	1.1001	4.7797	4.3269	4.0857	2.7642
C7	2.5904	1.5499	2.8125	2.1627	3.0625	3.9713		2.5283	3.3973	4.2858	1.1042	2.8365	4.0857	2.7642	4.7797	4.3269	1.1023	1.1001	2.7144	3.5059
C8	2.5904	1.5499	2.8125	2.1627	3.9713	3.0625	2.5283		4.2858	3.3973	2.8365	1.1042	4.7797	4.3269	4.0857	2.7642	2.7144	3.5059	1.1023	1.1001
H9	2.2012	2.8432	3.0922	2.6157	1.1042	2.8365	3.3973	4.2858		2.7001	4.0141	4.8377	1.7781	1.7802	3.1197	3.8734	4.2596	2.9572	4.9715	4.5364
H10	2.2012	2.8432	3.0922	2.6157	2.8365	1.1042	4.2858	3.3973	2.7001		4.8377	4.0141	3.1197	3.8734	1.7781	1.7802	4.9715	4.5364	4.2596	2.9572
H11	2.8432	2.2012	2.6157	3.0922	3.3973	4.2858	1.1042	2.8365	4.0141	4.8377		2.7001	4.2596	2.9572	4.9715	4.5364	1.7781	1.7802	3.1197	3.8734
H12	2.8432	2.2012	2.6157	3.0922	4.2858	3.3973	2.8365	1.1042	4.8377	4.0141	2.7001		4.9715	4.5364	4.2596	2.9572	3.1197	3.8734	1.7781	1.7802
H13	2.1959	3.5468	2.5331	3.8026	1.1023	2.7144	4.0857	4.7797	1.7781	3.1197	4.2596	4.9715		1.7741	2.4337	3.7168	5.1407	3.7957	5.6877	5.0074
H14	2.2187	2.8898	2.5050	3.2363	1.1001	3.5059	2.7642	4.3269	1.7802	3.8734	2.9572	4.5364	1.7741		3.7168	4.3829	3.7957	2.2097	5.0074	4.9084
H15	2.1959	3.5468	2.5331	3.8026	2.7144	1.1023	4.7797	4.0857	3.1197	1.7781	4.9715	4.2596	2.4337	3.7168		1.7741	5.6877	5.0074	5.1407	3.7957
H16	2.2187	2.8898	2.5050	3.2363	3.5059	1.1001	4.3269	2.7642	3.8734	1.7802	4.5364	2.9572	3.7168	4.3829	1.7741		5.0074	4.9084	3.7957	2.2097
H17	3.5468	2.1959	3.8026	2.5331	4.0857	4.7797	1.1023	2.7144	4.2596	4.9715	1.7781	3.1197	5.1407	3.7957	5.6877	5.0074		1.7741	2.4337	3.7168
H18	2.8898	2.2187	3.2363	2.5050	2.7642	4.3269	1.1001	3.5059	2.9572	4.5364	1.7802	3.8734	3.7957	2.2097	5.0074	4.9084	1.7741		3.7168	4.3829
H19	3.5468	2.1959	3.8026	2.5331	4.7797	4.0857	2.7144	1.1023	4.9715	4.2596	3.1197	1.7781	5.6877	5.0074	5.1407	3.7957	2.4337	3.7168		1.7741
H20	2.8898	2.2187	3.2363	2.5050	4.3269	2.7642	3.5059	1.1001	4.5364	2.9572	3.8734	1.7802	5.0074	4.9084	3.7957	2.2097	3.7168	4.3829	1.7741

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	106.993	C1	C2	C7	112.445
C1	C2	C8	112.445	C1	C5	H9	110.944
C1	C5	H13	110.647	C1	C5	H14	112.594
C1	C6	H10	110.944	C1	C6	H15	110.647
C1	C6	H16	112.594	C2	C1	H3	106.993
C2	C1	C5	112.445	C2	C1	C6	112.445
C2	C7	H11	110.944	C2	C7	H17	110.647
C2	C7	H18	112.594	C2	C8	H12	110.944
C2	C8	H19	110.647	C2	C8	H20	112.594
H3	C1	C5	107.708	H3	C1	C6	107.708
H4	C2	C7	107.708	H4	C2	C8	107.708
C5	C1	C6	109.297	C7	C2	C8	109.297
H9	C5	H13	107.380	H9	C5	H14	107.720
H10	C6	H15	107.380	H10	C6	H16	107.720
H11	C7	H17	107.380	H11	C7	H18	107.720
H12	C8	H19	107.380	H12	C8	H20	107.720
H13	C5	H14	107.331	H15	C6	H16	107.331
H17	C7	H18	107.331	H19	C8	H20	107.331

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.005
2	C	-0.005
3	H	0.060
4	H	0.060
5	C	-0.284
6	C	-0.284
7	C	-0.284
8	C	-0.284
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086
13	H	0.082
14	H	0.089
15	H	0.082
16	H	0.089
17	H	0.082
18	H	0.089
19	H	0.082
20	H	0.089

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	-41.658	-0.352	0.000
y	-0.352	-41.707	0.000
z	0.000	0.000	-42.069

Traceless
	x	y	z
x	0.230	-0.352	0.000
y	-0.352	0.157	0.000
z	0.000	0.000	-0.387

Polar
3z²-r²	-0.774
x²-y²	0.049
xy	-0.352
xz	0.000
yz	0.000

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>	212.653
(<r²>)^1/2	14.583

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

using model chemistry: BLYP/6-31G**

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/6-31G**

States and conformations

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