CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-236.926151
Energy at 298.15K	-236.940967
Nuclear repulsion energy	259.623303

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3037	3031	0.00
2	A_g	3011	3005	0.00
3	A_g	2952	2946	0.00
4	A_g	2903	2898	0.00
5	A_g	1466	1463	0.00
6	A_g	1443	1440	0.00
7	A_g	1367	1365	0.00
8	A_g	1308	1306	0.00
9	A_g	1163	1160	0.00
10	A_g	1145	1143	0.00
11	A_g	907	906	0.00
12	A_g	729	727	0.00
13	A_g	486	486	0.00
14	A_g	369	368	0.00
15	A_g	227	227	0.00
16	A_u	3037	3031	66.64
17	A_u	3005	2999	2.23
18	A_u	2945	2940	49.93
19	A_u	1445	1443	3.83
20	A_u	1422	1420	1.02
21	A_u	1346	1343	7.30
22	A_u	1285	1282	4.74
23	A_u	1040	1038	3.45
24	A_u	937	935	0.10
25	A_u	894	892	1.14
26	A_u	282	281	0.00
27	A_u	188	187	0.01
28	A_u	65	65	0.00
29	B_g	3023	3017	0.00
30	B_g	3005	2999	0.00
31	B_g	2944	2939	0.00
32	B_g	1430	1428	0.00
33	B_g	1428	1425	0.00
34	B_g	1339	1336	0.00
35	B_g	1299	1296	0.00
36	B_g	1129	1127	0.00
37	B_g	928	926	0.00
38	B_g	890	888	0.00
39	B_g	415	414	0.00
40	B_g	187	186	0.00
41	B_u	3026	3020	83.18
42	B_u	3012	3006	159.89
43	B_u	2949	2944	86.69
44	B_u	2917	2912	32.65
45	B_u	1450	1447	22.79
46	B_u	1442	1440	8.62
47	B_u	1361	1358	11.97
48	B_u	1251	1249	6.22
49	B_u	1131	1129	7.89
50	B_u	961	959	3.27
51	B_u	839	837	1.21
52	B_u	404	403	0.02
53	B_u	344	343	0.07
54	B_u	208	207	0.05

Unscaled Zero Point Vibrational Energy (zpe) 39855.8 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 39780.1 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/aug-cc-pVDZ

A	B	C
0.13750	0.09417	0.06116

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.747	0.000
C2	0.233	-0.747	0.000
H3	-1.344	0.739	0.000
H4	1.344	-0.739	0.000
C5	0.233	1.509	1.266
C6	0.233	1.509	-1.266
C7	-0.233	-1.509	1.266
C8	-0.233	-1.509	-1.266
H9	1.336	1.479	1.360
H10	1.336	1.479	-1.360
H11	-1.336	-1.479	1.360
H12	-1.336	-1.479	-1.360
H13	-0.068	2.572	1.211
H14	-0.199	1.092	2.191
H15	-0.068	2.572	-1.211
H16	-0.199	1.092	-2.191
H17	0.068	-2.572	1.211
H18	0.199	-1.092	2.191
H19	0.068	-2.572	-1.211
H20	0.199	-1.092	-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		1.5643	1.1113	2.1666	1.5491	1.5491	2.5866	2.5866	2.2018	2.2018	2.8320	2.8320	2.1968	2.2184	2.1968	2.2184	3.5456	2.8925	3.5456	2.8925
C2	1.5643		2.1666	1.1113	2.5866	2.5866	1.5491	1.5491	2.8320	2.8320	2.2018	2.2018	3.5456	2.8925	3.5456	2.8925	2.1968	2.2184	2.1968	2.2184
H3	1.1113	2.1666		3.0679	2.1637	2.1637	2.8091	2.8091	3.0955	3.0955	2.6017	2.6017	2.5407	2.4973	2.5407	2.4973	3.7980	3.2456	3.7980	3.2456
H4	2.1666	1.1113	3.0679		2.8091	2.8091	2.1637	2.1637	2.6017	2.6017	3.0955	3.0955	3.7980	3.2456	3.7980	3.2456	2.5407	2.4973	2.5407	2.4973
C5	1.5491	2.5866	2.1637	2.8091		2.5311	3.0540	3.9665	1.1080	2.8480	3.3764	4.2759	1.1059	1.1035	2.7121	3.5085	4.0847	2.7607	4.7768	4.3259
C6	1.5491	2.5866	2.1637	2.8091	2.5311		3.9665	3.0540	2.8480	1.1080	4.2759	3.3764	2.7121	3.5085	1.1059	1.1035	4.7768	4.3259	4.0847	2.7607
C7	2.5866	1.5491	2.8091	2.1637	3.0540	3.9665		2.5311	3.3764	4.2759	1.1080	2.8480	4.0847	2.7607	4.7768	4.3259	1.1059	1.1035	2.7121	3.5085
C8	2.5866	1.5491	2.8091	2.1637	3.9665	3.0540	2.5311		4.2759	3.3764	2.8480	1.1080	4.7768	4.3259	4.0847	2.7607	2.7121	3.5085	1.1059	1.1035
H9	2.2018	2.8320	3.0955	2.6017	1.1080	2.8480	3.3764	4.2759		2.7196	3.9866	4.8259	1.7859	1.7886	3.1271	3.8881	4.2473	2.9312	4.9628	4.5288
H10	2.2018	2.8320	3.0955	2.6017	2.8480	1.1080	4.2759	3.3764	2.7196		4.8259	3.9866	3.1271	3.8881	1.7859	1.7886	4.9628	4.5288	4.2473	2.9312
H11	2.8320	2.2018	2.6017	3.0955	3.3764	4.2759	1.1080	2.8480	3.9866	4.8259		2.7196	4.2473	2.9312	4.9628	4.5288	1.7859	1.7886	3.1271	3.8881
H12	2.8320	2.2018	2.6017	3.0955	4.2759	3.3764	2.8480	1.1080	4.8259	3.9866	2.7196		4.9628	4.5288	4.2473	2.9312	3.1271	3.8881	1.7859	1.7886
H13	2.1968	3.5456	2.5407	3.7980	1.1059	2.7121	4.0847	4.7768	1.7859	3.1271	4.2473	4.9628		1.7800	2.4229	3.7129	5.1456	3.8016	5.6875	5.0070
H14	2.2184	2.8925	2.4973	3.2456	1.1035	3.5085	2.7607	4.3259	1.7886	3.8881	2.9312	4.5288	1.7800		3.7129	4.3822	3.8016	2.2192	5.0070	4.9121
H15	2.1968	3.5456	2.5407	3.7980	2.7121	1.1059	4.7768	4.0847	3.1271	1.7859	4.9628	4.2473	2.4229	3.7129		1.7800	5.6875	5.0070	5.1456	3.8016
H16	2.2184	2.8925	2.4973	3.2456	3.5085	1.1035	4.3259	2.7607	3.8881	1.7886	4.5288	2.9312	3.7129	4.3822	1.7800		5.0070	4.9121	3.8016	2.2192
H17	3.5456	2.1968	3.7980	2.5407	4.0847	4.7768	1.1059	2.7121	4.2473	4.9628	1.7859	3.1271	5.1456	3.8016	5.6875	5.0070		1.7800	2.4229	3.7129
H18	2.8925	2.2184	3.2456	2.4973	2.7607	4.3259	1.1035	3.5085	2.9312	4.5288	1.7886	3.8881	3.8016	2.2192	5.0070	4.9121	1.7800		3.7129	4.3822
H19	3.5456	2.1968	3.7980	2.5407	4.7768	4.0847	2.7121	1.1059	4.9628	4.2473	3.1271	1.7859	5.6875	5.0070	5.1456	3.8016	2.4229	3.7129		1.7800
H20	2.8925	2.2184	3.2456	2.4973	4.3259	2.7607	3.5085	1.1035	4.5288	2.9312	3.8881	1.7886	5.0070	4.9121	3.8016	2.2192	3.7129	4.3822	1.7800

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	106.927	C1	C2	C7	112.356
C1	C2	C8	112.356	C1	C5	H9	110.824
C1	C5	H13	110.560	C1	C5	H14	112.413
C1	C6	H10	110.824	C1	C6	H15	110.560
C1	C6	H16	112.413	C2	C1	H3	106.927
C2	C1	C5	112.356	C2	C1	C6	112.356
C2	C7	H11	110.824	C2	C7	H17	110.560
C2	C7	H18	112.413	C2	C8	H12	110.824
C2	C8	H19	110.560	C2	C8	H20	112.413
H3	C1	C5	107.697	H3	C1	C6	107.697
H4	C2	C7	107.697	H4	C2	C8	107.697
C5	C1	C6	109.559	C7	C2	C8	109.559
H9	C5	H13	107.543	H9	C5	H14	107.955
H10	C6	H15	107.543	H10	C6	H16	107.955
H11	C7	H17	107.543	H11	C7	H18	107.955
H12	C8	H19	107.543	H12	C8	H20	107.955
H13	C5	H14	107.348	H15	C6	H16	107.348
H17	C7	H18	107.348	H19	C8	H20	107.348

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.232
2	C	0.232
3	H	-0.798
4	H	-0.798
5	C	1.350
6	C	1.350
7	C	1.350
8	C	1.350
9	H	-0.281
10	H	-0.281
11	H	-0.281
12	H	-0.281
13	H	-0.394
14	H	-0.392
15	H	-0.394
16	H	-0.392
17	H	-0.394
18	H	-0.392
19	H	-0.394
20	H	-0.392

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	-42.823	-0.528	0.000
y	-0.528	-43.658	0.000
z	0.000	0.000	-43.939

Traceless
	x	y	z
x	0.976	-0.528	0.000
y	-0.528	-0.277	0.000
z	0.000	0.000	-0.699

Polar
3z²-r²	-1.397
x²-y²	0.835
xy	-0.528
xz	0.000
yz	0.000

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

	x	y	z
x	10.742	0.371	0.000
y	0.371	13.189	0.000
z	0.000	0.000	12.685

<r²> (average value of r²) Å²

<r²>	213.365
(<r²>)^1/2	14.607

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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