CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-237.174004
Energy at 298.15K	-237.189100
HF Energy	-237.174004
Nuclear repulsion energy	262.405872

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3105	3004	0.00
2	A_g	3076	2976	0.00
3	A_g	3022	2923	0.00
4	A_g	2967	2871	0.00
5	A_g	1526	1476	0.00
6	A_g	1505	1456	0.00
7	A_g	1425	1379	0.00
8	A_g	1374	1330	0.00
9	A_g	1211	1172	0.00
10	A_g	1194	1155	0.00
11	A_g	944	913	0.00
12	A_g	754	730	0.00
13	A_g	499	483	0.00
14	A_g	384	372	0.00
15	A_g	238	230	0.00
16	A_u	3104	3004	64.50
17	A_u	3070	2970	1.56
18	A_u	3015	2917	41.72
19	A_u	1507	1458	4.12
20	A_u	1485	1437	1.79
21	A_u	1404	1358	8.75
22	A_u	1341	1297	3.75
23	A_u	1074	1039	3.51
24	A_u	973	942	0.15
25	A_u	932	902	1.54
26	A_u	304	294	0.00
27	A_u	200	194	0.01
28	A_u	62	60	0.00
29	B_g	3091	2990	0.00
30	B_g	3069	2970	0.00
31	B_g	3015	2917	0.00
32	B_g	1493	1444	0.00
33	B_g	1488	1440	0.00
34	B_g	1398	1352	0.00
35	B_g	1358	1314	0.00
36	B_g	1171	1133	0.00
37	B_g	958	927	0.00
38	B_g	928	898	0.00
39	B_g	428	414	0.00
40	B_g	202	195	0.00
41	B_u	3094	2993	69.48
42	B_u	3077	2977	146.07
43	B_u	3020	2922	80.59
44	B_u	2982	2885	31.31
45	B_u	1510	1461	20.77
46	B_u	1504	1455	14.43
47	B_u	1418	1372	13.85
48	B_u	1313	1271	5.39
49	B_u	1178	1140	7.85
50	B_u	1006	973	4.45
51	B_u	872	844	1.30
52	B_u	411	398	0.03
53	B_u	351	339	0.10
54	B_u	218	211	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41123.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 39787.0 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.14075	0.09587	0.06238

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.738	0.000
C2	0.231	-0.738	0.000
H3	-1.328	0.730	0.000
H4	1.328	-0.730	0.000
C5	0.231	1.494	1.253
C6	0.231	1.494	-1.253
C7	-0.231	-1.494	1.253
C8	-0.231	-1.494	-1.253
H9	1.321	1.474	1.339
H10	1.321	1.474	-1.339
H11	-1.321	-1.474	1.339
H12	-1.321	-1.474	-1.339
H13	-0.075	2.540	1.204
H14	-0.184	1.076	2.169
H15	-0.075	2.540	-1.204
H16	-0.184	1.076	-2.169
H17	0.075	-2.540	1.204
H18	0.184	-1.076	2.169
H19	0.075	-2.540	-1.204
H20	0.184	-1.076	-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		1.5468	1.0964	2.1415	1.5350	1.5350	2.5601	2.5601	2.1779	2.1779	2.8058	2.8058	2.1729	2.1954	2.1729	2.1954	3.5058	2.8576	3.5058	2.8576
C2	1.5468		2.1415	1.0964	2.5601	2.5601	1.5350	1.5350	2.8058	2.8058	2.1779	2.1779	3.5058	2.8576	3.5058	2.8576	2.1729	2.1954	2.1729	2.1954
H3	1.0964	2.1415		3.0304	2.1413	2.1413	2.7786	2.7786	3.0596	3.0596	2.5789	2.5789	2.5090	2.4763	2.5090	2.4763	3.7566	3.2014	3.7566	3.2014
H4	2.1415	1.0964	3.0304		2.7786	2.7786	2.1413	2.1413	2.5789	2.5789	3.0596	3.0596	3.7566	3.2014	3.7566	3.2014	2.5090	2.4763	2.5090	2.4763
C5	1.5350	2.5601	2.1413	2.7786		2.5059	3.0246	3.9278	1.0931	2.8113	3.3512	4.2354	1.0910	1.0890	2.6875	3.4721	4.0382	2.7291	4.7265	4.2798
C6	1.5350	2.5601	2.1413	2.7786	2.5059		3.9278	3.0246	2.8113	1.0931	4.2354	3.3512	2.6875	3.4721	1.0910	1.0890	4.7265	4.2798	4.0382	2.7291
C7	2.5601	1.5350	2.7786	2.1413	3.0246	3.9278		2.5059	3.3512	4.2354	1.0931	2.8113	4.0382	2.7291	4.7265	4.2798	1.0910	1.0890	2.6875	3.4721
C8	2.5601	1.5350	2.7786	2.1413	3.9278	3.0246	2.5059		4.2354	3.3512	2.8113	1.0931	4.7265	4.2798	4.0382	2.7291	2.6875	3.4721	1.0910	1.0890
H9	2.1779	2.8058	3.0596	2.5789	1.0931	2.8113	3.3512	4.2354		2.6771	3.9589	4.7791	1.7618	1.7639	3.0900	3.8370	4.2056	2.9131	4.9124	4.4830
H10	2.1779	2.8058	3.0596	2.5789	2.8113	1.0931	4.2354	3.3512	2.6771		4.7791	3.9589	3.0900	3.8370	1.7618	1.7639	4.9124	4.4830	4.2056	2.9131
H11	2.8058	2.1779	2.5789	3.0596	3.3512	4.2354	1.0931	2.8113	3.9589	4.7791		2.6771	4.2056	2.9131	4.9124	4.4830	1.7618	1.7639	3.0900	3.8370
H12	2.8058	2.1779	2.5789	3.0596	4.2354	3.3512	2.8113	1.0931	4.7791	3.9589	2.6771		4.9124	4.4830	4.2056	2.9131	3.0900	3.8370	1.7618	1.7639
H13	2.1729	3.5058	2.5090	3.7566	1.0910	2.6875	4.0382	4.7265	1.7618	3.0900	4.2056	4.9124		1.7572	2.4073	3.6782	5.0830	3.7518	5.6242	4.9515
H14	2.1954	2.8576	2.4763	3.2014	1.0890	3.4721	2.7291	4.2798	1.7639	3.8370	2.9131	4.4830	1.7572		3.6782	4.3374	3.7518	2.1829	4.9515	4.8557
H15	2.1729	3.5058	2.5090	3.7566	2.6875	1.0910	4.7265	4.0382	3.0900	1.7618	4.9124	4.2056	2.4073	3.6782		1.7572	5.6242	4.9515	5.0830	3.7518
H16	2.1954	2.8576	2.4763	3.2014	3.4721	1.0890	4.2798	2.7291	3.8370	1.7639	4.4830	2.9131	3.6782	4.3374	1.7572		4.9515	4.8557	3.7518	2.1829
H17	3.5058	2.1729	3.7566	2.5090	4.0382	4.7265	1.0910	2.6875	4.2056	4.9124	1.7618	3.0900	5.0830	3.7518	5.6242	4.9515		1.7572	2.4073	3.6782
H18	2.8576	2.1954	3.2014	2.4763	2.7291	4.2798	1.0890	3.4721	2.9131	4.4830	1.7639	3.8370	3.7518	2.1829	4.9515	4.8557	1.7572		3.6782	4.3374
H19	3.5058	2.1729	3.7566	2.5090	4.7265	4.0382	2.6875	1.0910	4.9124	4.2056	3.0900	1.7618	5.6242	4.9515	5.0830	3.7518	2.4073	3.6782		1.7572
H20	2.8576	2.1954	3.2014	2.4763	4.2798	2.7291	3.4721	1.0890	4.4830	2.9131	3.8370	1.7639	4.9515	4.8557	3.7518	2.1829	3.6782	4.3374	1.7572

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	106.992	C1	C2	C7	112.336
C1	C2	C8	112.336	C1	C5	H9	110.810
C1	C5	H13	110.537	C1	C5	H14	112.463
C1	C6	H10	110.810	C1	C6	H15	110.537
C1	C6	H16	112.463	C2	C1	H3	106.992
C2	C1	C5	112.336	C2	C1	C6	112.336
C2	C7	H11	110.810	C2	C7	H17	110.537
C2	C7	H18	112.463	C2	C8	H12	110.810
C2	C8	H19	110.537	C2	C8	H20	112.463
H3	C1	C5	107.761	H3	C1	C6	107.761
H4	C2	C7	107.761	H4	C2	C8	107.761
C5	C1	C6	109.421	C7	C2	C8	109.421
H9	C5	H13	107.539	H9	C5	H14	107.870
H10	C6	H15	107.539	H10	C6	H16	107.870
H11	C7	H17	107.539	H11	C7	H18	107.870
H12	C8	H19	107.539	H12	C8	H20	107.870
H13	C5	H14	107.423	H15	C6	H16	107.423
H17	C7	H18	107.423	H19	C8	H20	107.423

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.967
2	C	0.967
3	H	0.228
4	H	0.228
5	C	-1.056
6	C	-1.056
7	C	-1.056
8	C	-1.056
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.109
14	H	0.185
15	H	0.109
16	H	0.185
17	H	0.109
18	H	0.185
19	H	0.109
20	H	0.185

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	-42.076	-0.489	0.000
y	-0.489	-42.847	0.000
z	0.000	0.000	-43.172

Traceless
	x	y	z
x	0.933	-0.489	0.000
y	-0.489	-0.223	0.000
z	0.000	0.000	-0.710

Polar
3z²-r²	-1.420
x²-y²	0.771
xy	-0.489
xz	0.000
yz	0.000

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

	x	y	z
x	10.157	0.339	0.000
y	0.339	12.394	0.000
z	0.000	0.000	11.927

<r²> (average value of r²) Å²

<r²>	209.155
(<r²>)^1/2	14.462

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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