CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-237.043212
Energy at 298.15K	-237.058281
Nuclear repulsion energy	262.627432

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	3007	0.00
2	A_g	3098	2982	0.00
3	A_g	3034	2921	0.00
4	A_g	2988	2876	0.00
5	A_g	1541	1483	0.00
6	A_g	1516	1459	0.00
7	A_g	1429	1376	0.00
8	A_g	1382	1331	0.00
9	A_g	1216	1171	0.00
10	A_g	1197	1152	0.00
11	A_g	956	920	0.00
12	A_g	762	734	0.00
13	A_g	497	479	0.00
14	A_g	390	376	0.00
15	A_g	241	232	0.00
16	A_u	3123	3007	69.32
17	A_u	3091	2976	0.92
18	A_u	3028	2915	50.65
19	A_u	1520	1463	5.65
20	A_u	1493	1437	2.58
21	A_u	1410	1357	15.80
22	A_u	1340	1290	2.07
23	A_u	1095	1054	2.10
24	A_u	976	940	0.67
25	A_u	930	895	2.63
26	A_u	313	301	0.00
27	A_u	197	189	0.01
28	A_u	59	57	0.00
29	B_g	3109	2993	0.00
30	B_g	3091	2976	0.00
31	B_g	3027	2914	0.00
32	B_g	1502	1446	0.00
33	B_g	1498	1442	0.00
34	B_g	1405	1353	0.00
35	B_g	1355	1305	0.00
36	B_g	1182	1138	0.00
37	B_g	966	930	0.00
38	B_g	922	887	0.00
39	B_g	426	410	0.00
40	B_g	201	194	0.00
41	B_u	3113	2997	89.45
42	B_u	3100	2984	168.20
43	B_u	3032	2919	80.08
44	B_u	3002	2890	33.11
45	B_u	1524	1467	28.82
46	B_u	1514	1457	19.83
47	B_u	1422	1369	19.45
48	B_u	1309	1260	4.12
49	B_u	1180	1136	8.36
50	B_u	1004	967	7.34
51	B_u	881	848	2.45
52	B_u	405	390	0.06
53	B_u	350	337	0.14
54	B_u	220	212	0.05

Unscaled Zero Point Vibrational Energy (zpe) 41342.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 39800.2 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 B3PW91/6-311G*

A	B	C
0.14085	0.09640	0.06265

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.773	0.000
C2	0.000	-0.773	0.000
H3	-1.053	1.096	0.000
H4	1.053	-1.096	0.000
C5	0.668	1.353	1.249
C6	0.668	1.353	-1.249
C7	-0.668	-1.353	1.249
C8	-0.668	-1.353	-1.249
H9	1.702	1.000	1.342
H10	1.702	1.000	-1.342
H11	-1.702	-1.000	1.342
H12	-1.702	-1.000	-1.342
H13	0.700	2.446	1.200
H14	0.142	1.088	2.169
H15	0.700	2.446	-1.200
H16	0.142	1.088	-2.169
H17	-0.700	-2.446	1.200
H18	-0.142	-1.088	2.169
H19	-0.700	-2.446	-1.200
H20	-0.142	-1.088	-2.169

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		1.5455	1.1011	2.1448	1.5306	1.5306	2.5543	2.5543	2.1790	2.1790	2.7996	2.7996	2.1748	2.1966	2.1748	2.1966	3.5055	2.8614	3.5055	2.8614
C2	1.5455		2.1448	1.1011	2.5543	2.5543	1.5306	1.5306	2.7996	2.7996	2.1790	2.1790	3.5055	2.8614	3.5055	2.8614	2.1748	2.1966	2.1748	2.1966
H3	1.1011	2.1448		3.0392	2.1415	2.1415	2.7758	2.7758	3.0653	3.0653	2.5717	2.5717	2.5169	2.4765	2.5169	2.4765	3.7560	3.2100	3.7560	3.2100
H4	2.1448	1.1011	3.0392		2.7758	2.7758	2.1415	2.1415	2.5717	2.5717	3.0653	3.0653	3.7560	3.2100	3.7560	3.2100	2.5169	2.4765	2.5169	2.4765
C5	1.5306	2.5543	2.1415	2.7758		2.4983	3.0174	3.9174	1.0964	2.8122	3.3401	4.2264	1.0943	1.0923	2.6823	3.4687	4.0376	2.7312	4.7223	4.2777
C6	1.5306	2.5543	2.1415	2.7758	2.4983		3.9174	3.0174	2.8122	1.0964	4.2264	3.3401	2.6823	3.4687	1.0943	1.0923	4.7223	4.2777	4.0376	2.7312
C7	2.5543	1.5306	2.7758	2.1415	3.0174	3.9174		2.4983	3.3401	4.2264	1.0964	2.8122	4.0376	2.7312	4.7223	4.2777	1.0943	1.0923	2.6823	3.4687
C8	2.5543	1.5306	2.7758	2.1415	3.9174	3.0174	2.4983		4.2264	3.3401	2.8122	1.0964	4.7223	4.2777	4.0376	2.7312	2.6823	3.4687	1.0943	1.0923
H9	2.1790	2.7996	3.0653	2.5717	1.0964	2.8122	3.3401	4.2264		2.6843	3.9468	4.7731	1.7646	1.7674	3.0915	3.8431	4.2022	2.9052	4.9094	4.4817
H10	2.1790	2.7996	3.0653	2.5717	2.8122	1.0964	4.2264	3.3401	2.6843		4.7731	3.9468	3.0915	3.8431	1.7646	1.7674	4.9094	4.4817	4.2022	2.9052
H11	2.7996	2.1790	2.5717	3.0653	3.3401	4.2264	1.0964	2.8122	3.9468	4.7731		2.6843	4.2022	2.9052	4.9094	4.4817	1.7646	1.7674	3.0915	3.8431
H12	2.7996	2.1790	2.5717	3.0653	4.2264	3.3401	2.8122	1.0964	4.7731	3.9468	2.6843		4.9094	4.4817	4.2022	2.9052	3.0915	3.8431	1.7646	1.7674
H13	2.1748	3.5055	2.5169	3.7560	1.0943	2.6823	4.0376	4.7223	1.7646	3.0915	4.2022	4.9094		1.7590	2.4006	3.6754	5.0878	3.7595	5.6257	4.9547
H14	2.1966	2.8614	2.4765	3.2100	1.0923	3.4687	2.7312	4.2777	1.7674	3.8431	2.9052	4.4817	1.7590		3.6754	4.3385	3.7595	2.1942	4.9547	4.8618
H15	2.1748	3.5055	2.5169	3.7560	2.6823	1.0943	4.7223	4.0376	3.0915	1.7646	4.9094	4.2022	2.4006	3.6754		1.7590	5.6257	4.9547	5.0878	3.7595
H16	2.1966	2.8614	2.4765	3.2100	3.4687	1.0923	4.2777	2.7312	3.8431	1.7674	4.4817	2.9052	3.6754	4.3385	1.7590		4.9547	4.8618	3.7595	2.1942
H17	3.5055	2.1748	3.7560	2.5169	4.0376	4.7223	1.0943	2.6823	4.2022	4.9094	1.7646	3.0915	5.0878	3.7595	5.6257	4.9547		1.7590	2.4006	3.6754
H18	2.8614	2.1966	3.2100	2.4765	2.7312	4.2777	1.0923	3.4687	2.9052	4.4817	1.7674	3.8431	3.7595	2.1942	4.9547	4.8618	1.7590		3.6754	4.3385
H19	3.5055	2.1748	3.7560	2.5169	4.7223	4.0376	2.6823	1.0943	4.9094	4.2022	3.0915	1.7646	5.6257	4.9547	5.0878	3.7595	2.4006	3.6754		1.7590
H20	2.8614	2.1966	3.2100	2.4765	4.2777	2.7312	3.4687	1.0923	4.4817	2.9052	3.8431	1.7674	4.9547	4.8618	3.7595	2.1942	3.6754	4.3385	1.7590

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	107.069	C1	C2	C7	112.274
C1	C2	C8	112.274	C1	C5	H9	111.002
C1	C5	H13	110.793	C1	C5	H14	112.676
C1	C6	H10	111.002	C1	C6	H15	110.793
C1	C6	H16	112.676	C2	C1	H3	107.069
C2	C1	C5	112.274	C2	C1	C6	112.274
C2	C7	H11	111.002	C2	C7	H17	110.793
C2	C7	H18	112.676	C2	C8	H12	111.002
C2	C8	H19	110.793	C2	C8	H20	112.676
H3	C1	C5	107.804	H3	C1	C6	107.804
H4	C2	C7	107.804	H4	C2	C8	107.804
C5	C1	C6	109.395	C7	C2	C8	109.395
H9	C5	H13	107.309	H9	C5	H14	107.706
H10	C6	H15	107.309	H10	C6	H16	107.706
H11	C7	H17	107.309	H11	C7	H18	107.706
H12	C8	H19	107.309	H12	C8	H20	107.706
H13	C5	H14	107.110	H15	C6	H16	107.110
H17	C7	H18	107.110	H19	C8	H20	107.110

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.227
2	C	-0.227
3	H	0.204
4	H	0.204
5	C	-0.653
6	C	-0.653
7	C	-0.653
8	C	-0.653
9	H	0.215
10	H	0.215
11	H	0.215
12	H	0.215
13	H	0.221
14	H	0.229
15	H	0.221
16	H	0.229
17	H	0.221
18	H	0.229
19	H	0.221
20	H	0.229

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	-41.941	-0.525	0.000
y	-0.525	-41.833	0.000
z	0.000	0.000	-42.533

Traceless
	x	y	z
x	0.242	-0.525	0.000
y	-0.525	0.405	0.000
z	0.000	0.000	-0.646

Polar
3z²-r²	-1.293
x²-y²	-0.109
xy	-0.525
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>	208.225
(<r²>)^1/2	14.430

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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