CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-235.452464
Energy at 298.15K	-235.468003
HF Energy	-235.452464
Nuclear repulsion energy	263.221221

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3247	2943	0.00
2	A_g	3212	2911	0.00
3	A_g	3158	2863	0.00
4	A_g	3113	2822	0.00
5	A_g	1647	1492	0.00
6	A_g	1622	1470	0.00
7	A_g	1547	1402	0.00
8	A_g	1510	1369	0.00
9	A_g	1313	1190	0.00
10	A_g	1291	1170	0.00
11	A_g	1018	923	0.00
12	A_g	806	730	0.00
13	A_g	533	483	0.00
14	A_g	418	379	0.00
15	A_g	259	234	0.00
16	A_u	3245	2942	93.85
17	A_u	3201	2901	1.12
18	A_u	3150	2855	43.20
19	A_u	1627	1474	3.20
20	A_u	1602	1452	1.55
21	A_u	1529	1386	6.91
22	A_u	1458	1321	3.15
23	A_u	1151	1043	3.37
24	A_u	1045	947	0.07
25	A_u	1001	908	0.96
26	A_u	332	300	0.02
27	A_u	213	193	0.00
28	A_u	63	57	0.00
29	B_g	3226	2924	0.00
30	B_g	3201	2901	0.00
31	B_g	3150	2855	0.00
32	B_g	1609	1458	0.00
33	B_g	1607	1456	0.00
34	B_g	1528	1385	0.00
35	B_g	1475	1337	0.00
36	B_g	1262	1144	0.00
37	B_g	1027	931	0.00
38	B_g	998	904	0.00
39	B_g	455	412	0.00
40	B_g	210	191	0.00
41	B_u	3231	2928	101.06
42	B_u	3214	2913	218.25
43	B_u	3157	2861	105.12
44	B_u	3126	2834	28.39
45	B_u	1628	1476	20.99
46	B_u	1620	1468	9.37
47	B_u	1542	1398	10.73
48	B_u	1421	1288	5.77
49	B_u	1275	1155	7.51
50	B_u	1081	980	2.78
51	B_u	925	838	0.66
52	B_u	441	400	0.01
53	B_u	377	341	0.09
54	B_u	237	215	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43663.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 39576.5 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 HF/Def2TZVPP

A	B	C
0.14162	0.09624	0.06266

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.229	0.752	0.000
C2	0.229	-0.752	0.000
H3	-1.319	0.754	0.000
H4	1.319	-0.754	0.000
C5	0.229	1.559	1.222
C6	0.229	1.559	-1.222
C7	-0.229	-1.559	1.222
C8	-0.229	-1.559	-1.222
H9	1.307	1.693	1.209
H10	1.307	1.693	-1.209
H11	-1.307	-1.693	1.209
H12	-1.307	-1.693	-1.209
H13	-0.217	2.547	1.214
H14	-0.030	1.115	2.167
H15	-0.217	2.547	-1.214
H16	-0.030	1.115	-2.167
H17	0.217	-2.547	1.214
H18	0.030	-1.115	2.167
H19	0.217	-2.547	-1.214
H20	0.030	-1.115	-2.167

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		1.5730	1.0896	2.1602	1.5346	1.5346	2.6147	2.6147	2.1690	2.1690	2.9328	2.9328	2.1670	2.2064	2.1670	2.2064	3.5442	2.8723	3.5442	2.8723
C2	1.5730		2.1602	1.0896	2.6147	2.6147	1.5346	1.5346	2.9328	2.9328	2.1690	2.1690	3.5442	2.8723	3.5442	2.8723	2.1670	2.2064	2.1670	2.2064
H3	1.0896	2.1602		3.0387	2.1303	2.1303	2.8343	2.8343	3.0389	3.0389	2.7296	2.7296	2.4296	2.5474	2.4296	2.5474	3.8385	3.1637	3.8385	3.1637
H4	2.1602	1.0896	3.0387		2.8343	2.8343	2.1303	2.1303	2.7296	2.7296	3.0389	3.0389	3.8385	3.1637	3.8385	3.1637	2.4296	2.5474	2.4296	2.5474
C5	1.5346	2.6147	2.1303	2.8343		2.4448	3.1515	3.9886	1.0858	2.6626	3.5964	4.3410	1.0845	1.0758	2.6668	3.4285	4.1064	2.8427	4.7748	4.3218
C6	1.5346	2.6147	2.1303	2.8343	2.4448		3.9886	3.1515	2.6626	1.0858	4.3410	3.5964	2.6668	3.4285	1.0845	1.0758	4.7748	4.3218	4.1064	2.8427
C7	2.6147	1.5346	2.8343	2.1303	3.1515	3.9886		2.4448	3.5964	4.3410	1.0858	2.6626	4.1064	2.8427	4.7748	4.3218	1.0845	1.0758	2.6668	3.4285
C8	2.6147	1.5346	2.8343	2.1303	3.9886	3.1515	2.4448		4.3410	3.5964	2.6626	1.0858	4.7748	4.3218	4.1064	2.8427	2.6668	3.4285	1.0845	1.0758
H9	2.1690	2.9328	3.0389	2.7296	1.0858	2.6626	3.5964	4.3410		2.4176	4.2770	4.9130	1.7468	1.7432	2.9868	3.6767	4.3781	3.2299	5.0037	4.5729
H10	2.1690	2.9328	3.0389	2.7296	2.6626	1.0858	4.3410	3.5964	2.4176		4.9130	4.2770	2.9868	3.6767	1.7468	1.7432	5.0037	4.5729	4.3781	3.2299
H11	2.9328	2.1690	2.7296	3.0389	3.5964	4.3410	1.0858	2.6626	4.2770	4.9130		2.4176	4.3781	3.2299	5.0037	4.5729	1.7468	1.7432	2.9868	3.6767
H12	2.9328	2.1690	2.7296	3.0389	4.3410	3.5964	2.6626	1.0858	4.9130	4.2770	2.4176		5.0037	4.5729	4.3781	3.2299	2.9868	3.6767	1.7468	1.7432
H13	2.1670	3.5442	2.4296	3.8385	1.0845	2.6668	4.1064	4.7748	1.7468	2.9868	4.3781	5.0037		1.7311	2.4280	3.6771	5.1132	3.7921	5.6604	4.9905
H14	2.2064	2.8723	2.5474	3.1637	1.0758	3.4285	2.8427	4.3218	1.7432	3.6767	3.2299	4.5729	1.7311		3.6771	4.3347	3.7921	2.2301	4.9905	4.8747
H15	2.1670	3.5442	2.4296	3.8385	2.6668	1.0845	4.7748	4.1064	2.9868	1.7468	5.0037	4.3781	2.4280	3.6771		1.7311	5.6604	4.9905	5.1132	3.7921
H16	2.2064	2.8723	2.5474	3.1637	3.4285	1.0758	4.3218	2.8427	3.6767	1.7432	4.5729	3.2299	3.6771	4.3347	1.7311		4.9905	4.8747	3.7921	2.2301
H17	3.5442	2.1670	3.8385	2.4296	4.1064	4.7748	1.0845	2.6668	4.3781	5.0037	1.7468	2.9868	5.1132	3.7921	5.6604	4.9905		1.7311	2.4280	3.6771
H18	2.8723	2.2064	3.1637	2.5474	2.8427	4.3218	1.0758	3.4285	3.2299	4.5729	1.7432	3.6767	3.7921	2.2301	4.9905	4.8747	1.7311		3.6771	4.3347
H19	3.5442	2.1670	3.8385	2.4296	4.7748	4.1064	2.6668	1.0845	5.0037	4.3781	2.9868	1.7468	5.6604	4.9905	5.1132	3.7921	2.4280	3.6771		1.7311
H20	2.8723	2.2064	3.1637	2.5474	4.3218	2.8427	3.4285	1.0758	4.5729	3.2299	3.6767	1.7432	4.9905	4.8747	3.7921	2.2301	3.6771	4.3347	1.7311

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	107.048	C1	C2	C7	114.567
C1	C2	C8	114.567	C1	C5	H9	110.565
C1	C5	H13	110.487	C1	C5	H14	114.249
C1	C6	H10	110.565	C1	C6	H15	110.487
C1	C6	H16	114.249	C2	C1	H3	107.048
C2	C1	C5	114.567	C2	C1	C6	114.567
C2	C7	H11	110.565	C2	C7	H17	110.487
C2	C7	H18	114.249	C2	C8	H12	110.565
C2	C8	H19	110.487	C2	C8	H20	114.249
H3	C1	C5	107.322	H3	C1	C6	107.322
H4	C2	C7	107.322	H4	C2	C8	107.322
C5	C1	C6	105.605	C7	C2	C8	105.605
H9	C5	H13	107.198	H9	C5	H14	107.500
H10	C6	H15	107.198	H10	C6	H16	107.500
H11	C7	H17	107.198	H11	C7	H18	107.500
H12	C8	H19	107.198	H12	C8	H20	107.500
H13	C5	H14	106.514	H15	C6	H16	106.514
H17	C7	H18	106.514	H19	C8	H20	106.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.098
2	C	0.098
3	H	-0.002
4	H	-0.002
5	C	-0.218
6	C	-0.218
7	C	-0.218
8	C	-0.218
9	H	0.051
10	H	0.051
11	H	0.051
12	H	0.051
13	H	0.059
14	H	0.060
15	H	0.059
16	H	0.060
17	H	0.059
18	H	0.060
19	H	0.059
20	H	0.060

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	-41.742	-0.493	0.000
y	-0.493	-42.635	0.000
z	0.000	0.000	-42.956

Traceless
	x	y	z
x	1.053	-0.493	0.000
y	-0.493	-0.286	0.000
z	0.000	0.000	-0.768

Polar
3z²-r²	-1.535
x²-y²	0.893
xy	-0.493
xz	0.000
yz	0.000

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

	x	y	z
x	9.295	0.257	0.000
y	0.257	11.188	0.000
z	0.000	0.000	10.761

<r²> (average value of r²) Å²

<r²>	208.070
(<r²>)^1/2	14.425

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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