CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-236.361725
Energy at 298.15K	-236.376965
HF Energy	-235.402963
Nuclear repulsion energy	263.282387

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	3015	0.00
2	A_g	3154	2987	0.00
3	A_g	3073	2911	0.00
4	A_g	3039	2878	0.00
5	A_g	1572	1488	0.00
6	A_g	1540	1458	0.00
7	A_g	1456	1379	0.00
8	A_g	1404	1330	0.00
9	A_g	1241	1175	0.00
10	A_g	1219	1155	0.00
11	A_g	987	934	0.00
12	A_g	781	740	0.00
13	A_g	511	484	0.00
14	A_g	410	389	0.00
15	A_g	244	231	0.00
16	A_u	3183	3015	48.09
17	A_u	3149	2982	0.27
18	A_u	3069	2907	40.00
19	A_u	1550	1468	6.31
20	A_u	1516	1436	2.70
21	A_u	1437	1361	19.91
22	A_u	1365	1293	1.36
23	A_u	1126	1067	1.48
24	A_u	997	944	0.94
25	A_u	946	896	2.60
26	A_u	329	312	0.00
27	A_u	196	185	0.00
28	A_u	68	64	0.00
29	B_g	3169	3001	0.00
30	B_g	3149	2982	0.00
31	B_g	3068	2905	0.00
32	B_g	1527	1446	0.00
33	B_g	1526	1445	0.00
34	B_g	1434	1358	0.00
35	B_g	1383	1310	0.00
36	B_g	1209	1145	0.00
37	B_g	989	936	0.00
38	B_g	941	891	0.00
39	B_g	440	416	0.00
40	B_g	197	186	0.00
41	B_u	3171	3004	65.96
42	B_u	3155	2988	125.40
43	B_u	3071	2908	63.09
44	B_u	3053	2892	29.20
45	B_u	1550	1468	37.93
46	B_u	1540	1459	13.78
47	B_u	1450	1373	23.93
48	B_u	1327	1257	2.94
49	B_u	1203	1139	6.67
50	B_u	1016	962	6.75
51	B_u	904	857	2.47
52	B_u	422	400	0.03
53	B_u	358	339	0.13
54	B_u	225	214	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42109.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 39881.9 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 MP2=FULL/6-311G*

A	B	C
0.14103	0.09736	0.06312

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.770	0.000
C2	0.000	-0.770	0.000
H3	-1.052	1.093	0.000
H4	1.052	-1.093	0.000
C5	0.673	1.342	1.249
C6	0.673	1.342	-1.249
C7	-0.673	-1.342	1.249
C8	-0.673	-1.342	-1.249
H9	1.695	0.960	1.342
H10	1.695	0.960	-1.342
H11	-1.695	-0.960	1.342
H12	-1.695	-0.960	-1.342
H13	0.729	2.432	1.190
H14	0.134	1.092	2.164
H15	0.729	2.432	-1.190
H16	0.134	1.092	-2.164
H17	-0.729	-2.432	1.190
H18	-0.134	-1.092	2.164
H19	-0.729	-2.432	-1.190
H20	-0.134	-1.092	-2.164

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		1.5390	1.1008	2.1392	1.5296	1.5296	2.5435	2.5435	2.1704	2.1704	2.7687	2.7687	2.1709	2.1924	2.1709	2.1924	3.4927	2.8578	3.4927	2.8578
C2	1.5390		2.1392	1.1008	2.5435	2.5435	1.5296	1.5296	2.7687	2.7687	2.1704	2.1704	3.4927	2.8578	3.4927	2.8578	2.1709	2.1924	2.1709	2.1924
H3	1.1008	2.1392		3.0344	2.1439	2.1439	2.7626	2.7626	3.0604	3.0604	2.5357	2.5357	2.5265	2.4682	2.5265	2.4682	3.7348	3.2095	3.7348	3.2095
H4	2.1392	1.1008	3.0344		2.7626	2.7626	2.1439	2.1439	2.5357	2.5357	3.0604	3.0604	3.7348	3.2095	3.7348	3.2095	2.5265	2.4682	2.5265	2.4682
C5	1.5296	2.5435	2.1439	2.7626		2.4979	3.0016	3.9050	1.0955	2.8112	3.3036	4.1972	1.0934	1.0911	2.6726	3.4646	4.0262	2.7223	4.7071	4.2689
C6	1.5296	2.5435	2.1439	2.7626	2.4979		3.9050	3.0016	2.8112	1.0955	4.1972	3.3036	2.6726	3.4646	1.0934	1.0911	4.7071	4.2689	4.0262	2.7223
C7	2.5435	1.5296	2.7626	2.1439	3.0016	3.9050		2.4979	3.3036	4.1972	1.0955	2.8112	4.0262	2.7223	4.7071	4.2689	1.0934	1.0911	2.6726	3.4646
C8	2.5435	1.5296	2.7626	2.1439	3.9050	3.0016	2.4979		4.1972	3.3036	2.8112	1.0955	4.7071	4.2689	4.0262	2.7223	2.6726	3.4646	1.0934	1.0911
H9	2.1704	2.7687	3.0604	2.5357	1.0955	2.8112	3.3036	4.1972		2.6833	3.8967	4.7312	1.7671	1.7696	3.0840	3.8402	4.1724	2.8696	4.8782	4.4554
H10	2.1704	2.7687	3.0604	2.5357	2.8112	1.0955	4.1972	3.3036	2.6833		4.7312	3.8967	3.0840	3.8402	1.7671	1.7696	4.8782	4.4554	4.1724	2.8696
H11	2.7687	2.1704	2.5357	3.0604	3.3036	4.1972	1.0955	2.8112	3.8967	4.7312		2.6833	4.1724	2.8696	4.8782	4.4554	1.7671	1.7696	3.0840	3.8402
H12	2.7687	2.1704	2.5357	3.0604	4.1972	3.3036	2.8112	1.0955	4.7312	3.8967	2.6833		4.8782	4.4554	4.1724	2.8696	3.0840	3.8402	1.7671	1.7696
H13	2.1709	3.4927	2.5265	3.7348	1.0934	2.6726	4.0262	4.7071	1.7671	3.0840	4.1724	4.8782		1.7605	2.3808	3.6614	5.0781	3.7566	5.6085	4.9415
H14	2.1924	2.8578	2.4682	3.2095	1.0911	3.4646	2.7223	4.2689	1.7696	3.8402	2.8696	4.4554	1.7605		3.6614	4.3289	3.7566	2.2000	4.9415	4.8558
H15	2.1709	3.4927	2.5265	3.7348	2.6726	1.0934	4.7071	4.0262	3.0840	1.7671	4.8782	4.1724	2.3808	3.6614		1.7605	5.6085	4.9415	5.0781	3.7566
H16	2.1924	2.8578	2.4682	3.2095	3.4646	1.0911	4.2689	2.7223	3.8402	1.7696	4.4554	2.8696	3.6614	4.3289	1.7605		4.9415	4.8558	3.7566	2.2000
H17	3.4927	2.1709	3.7348	2.5265	4.0262	4.7071	1.0934	2.6726	4.1724	4.8782	1.7671	3.0840	5.0781	3.7566	5.6085	4.9415		1.7605	2.3808	3.6614
H18	2.8578	2.1924	3.2095	2.4682	2.7223	4.2689	1.0911	3.4646	2.8696	4.4554	1.7696	3.8402	3.7566	2.2000	4.9415	4.8558	1.7605		3.6614	4.3289
H19	3.4927	2.1709	3.7348	2.5265	4.7071	4.0262	2.6726	1.0934	4.8782	4.1724	3.0840	1.7671	5.6085	4.9415	5.0781	3.7566	2.3808	3.6614		1.7605
H20	2.8578	2.1924	3.2095	2.4682	4.2689	2.7223	3.4646	1.0911	4.4554	2.8696	3.8402	1.7696	4.9415	4.8558	3.7566	2.2000	3.6614	4.3289	1.7605

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	107.096	C1	C2	C7	111.968
C1	C2	C8	111.968	C1	C5	H9	110.446
C1	C5	H13	110.617	C1	C5	H14	112.488
C1	C6	H10	110.446	C1	C6	H15	110.617
C1	C6	H16	112.488	C2	C1	H3	107.096
C2	C1	C5	111.968	C2	C1	C6	111.968
C2	C7	H11	110.446	C2	C7	H17	110.617
C2	C7	H18	112.488	C2	C8	H12	110.446
C2	C8	H19	110.617	C2	C8	H20	112.488
H3	C1	C5	108.077	H3	C1	C6	108.077
H4	C2	C7	108.077	H4	C2	C8	108.077
C5	C1	C6	109.478	C7	C2	C8	109.478
H9	C5	H13	107.664	H9	C5	H14	108.051
H10	C6	H15	107.664	H10	C6	H16	108.051
H11	C7	H17	107.664	H11	C7	H18	108.051
H12	C8	H19	107.664	H12	C8	H20	108.051
H13	C5	H14	107.392	H15	C6	H16	107.392
H17	C7	H18	107.392	H19	C8	H20	107.392

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

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