CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-237.048832
Energy at 298.15K	-237.063852
Nuclear repulsion energy	256.496255

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3008	77.62
2	A'	3130	2999	47.12
3	A'	3128	2998	48.03
4	A'	3083	2955	46.82
5	A'	3053	2926	12.22
6	A'	3048	2921	32.33
7	A'	3039	2912	68.56
8	A'	3009	2884	10.13
9	A'	1495	1433	5.59
10	A'	1486	1424	12.83
11	A'	1475	1414	10.83
12	A'	1469	1407	3.36
13	A'	1401	1343	4.62
14	A'	1396	1338	6.16
15	A'	1367	1310	0.86
16	A'	1352	1295	0.25
17	A'	1295	1241	1.06
18	A'	1192	1142	0.16
19	A'	1183	1134	0.62
20	A'	1090	1045	0.06
21	A'	982	941	2.64
22	A'	951	912	1.40
23	A'	820	786	0.57
24	A'	771	738	4.13
25	A'	436	418	0.19
26	A'	390	374	0.09
27	A'	224	215	0.02
28	A'	200	192	0.00
29	A'	84	80	0.00
30	A"	3146	3015	18.87
31	A"	3135	3005	26.85
32	A"	3129	2999	13.42
33	A"	3076	2947	0.01
34	A"	3052	2924	46.75
35	A"	3032	2906	0.64
36	A"	1484	1422	4.20
37	A"	1480	1418	2.01
38	A"	1478	1417	1.11
39	A"	1461	1400	0.07
40	A"	1393	1335	4.23
41	A"	1380	1322	0.48
42	A"	1300	1246	0.15
43	A"	1264	1211	1.78
44	A"	1173	1124	4.29
45	A"	1054	1010	3.07
46	A"	1048	1004	0.47
47	A"	983	942	5.92
48	A"	897	859	0.05
49	A"	761	729	0.25
50	A"	455	436	0.21
51	A"	313	300	0.03
52	A"	265	254	0.01
53	A"	208	199	0.06
54	A"	80	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41365.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 39640.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.22016	0.06189	0.05327

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.099	-0.180	0.000
C2	1.268	-0.861	0.000
H3	-0.871	-0.970	0.000
C4	-0.312	0.672	1.256
C5	-0.312	0.672	-1.256
C6	-0.312	-0.102	2.570
C7	-0.312	-0.102	-2.570
H8	2.072	-0.111	0.000
H9	1.404	-1.499	0.882
H10	1.404	-1.499	-0.882
H11	0.462	1.454	1.290
H12	0.462	1.454	-1.290
H13	-1.273	1.199	1.156
H14	-1.273	1.199	-1.156
H15	-0.556	0.558	3.411
H16	-0.556	0.558	-3.411
H17	-1.060	-0.908	2.553
H18	0.663	-0.556	2.783
H19	-1.060	-0.908	-2.553
H20	0.663	-0.556	-2.783

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5273	1.1041	1.5328	1.5328	2.5796	2.5796	2.1721	2.1846	2.1846	2.1567	2.1567	2.1490	2.1490	3.5202	3.5202	2.8230	2.9100	2.8230	2.9100
C2	1.5273		2.1421	2.5351	2.5351	3.1108	3.1108	1.0998	1.0962	1.0962	2.7707	2.7707	3.4698	3.4698	4.1206	4.1206	3.4554	2.8646	3.4554	2.8646
H3	1.1041	2.1421		2.1409	2.1409	2.7688	2.7688	3.0660	2.4964	2.4964	3.0524	3.0524	2.4903	2.4903	3.7511	3.7511	2.5606	3.2049	2.5606	3.2049
C4	1.5328	2.5351	2.1409		2.5119	1.5247	3.9030	2.8065	2.7922	3.4964	1.1017	2.7739	1.1001	2.6493	2.1722	4.6751	2.1760	2.1889	4.1904	4.3329
C5	1.5328	2.5351	2.1409	2.5119		3.9030	1.5247	2.8065	3.4964	2.7922	2.7739	1.1017	2.6493	1.1001	4.6751	2.1722	4.1904	4.3329	2.1760	2.1889
C6	2.5796	3.1108	2.7688	1.5247	3.9030		5.1390	3.5056	2.7829	4.0994	2.1589	4.2331	2.1479	4.0617	1.0973	6.0222	1.0988	1.0969	5.2388	5.4598
C7	2.5796	3.1108	2.7688	3.9030	1.5247	5.1390		3.5056	4.0994	2.7829	4.2331	2.1589	4.0617	2.1479	6.0222	1.0973	5.2388	5.4598	1.0988	1.0969
H8	2.1721	1.0998	3.0660	2.8065	2.8065	3.5056	3.5056		1.7749	1.7749	2.5897	2.5897	3.7738	3.7738	4.3578	4.3578	4.1186	3.1512	4.1186	3.1512
H9	2.1846	1.0962	2.4964	2.7922	3.4964	2.7829	4.0994	1.7749		1.7631	3.1265	3.7846	3.8102	4.3121	3.8039	5.1477	3.0352	2.2482	4.2678	3.8560
H10	2.1846	1.0962	2.4964	3.4964	2.7922	4.0994	2.7829	1.7749	1.7631		3.7846	3.1265	4.3121	3.8102	5.1477	3.8039	4.2678	3.8560	3.0352	2.2482
H11	2.1567	2.7707	3.0524	1.1017	2.7739	2.1589	4.2331	2.5897	3.1265	3.7846		2.5800	1.7586	3.0098	2.5179	4.8931	3.0807	2.5122	4.7606	4.5467
H12	2.1567	2.7707	3.0524	2.7739	1.1017	4.2331	2.1589	2.5897	3.7846	3.1265	2.5800		3.0098	1.7586	4.8931	2.5179	4.7606	4.5467	3.0807	2.5122
H13	2.1490	3.4698	2.4903	1.1001	2.6493	2.1479	4.0617	3.7738	3.8102	4.3121	1.7586	3.0098		2.3125	2.4518	4.6679	2.5365	3.0781	4.2709	4.7273
H14	2.1490	3.4698	2.4903	2.6493	1.1001	4.0617	2.1479	3.7738	4.3121	3.8102	3.0098	1.7586	2.3125		4.6679	2.4518	4.2709	4.7273	2.5365	3.0781
H15	3.5202	4.1206	3.7511	2.1722	4.6751	1.0973	6.0222	4.3578	3.8039	5.1477	2.5179	4.8931	2.4518	4.6679		6.8229	1.7719	1.7664	6.1624	6.4109
H16	3.5202	4.1206	3.7511	4.6751	2.1722	6.0222	1.0973	4.3578	5.1477	3.8039	4.8931	2.5179	4.6679	2.4518	6.8229		6.1624	6.4109	1.7719	1.7664
H17	2.8230	3.4554	2.5606	2.1760	4.1904	1.0988	5.2388	4.1186	3.0352	4.2678	3.0807	4.7606	2.5365	4.2709	1.7719	6.1624		1.7738	5.1056	5.6184
H18	2.9100	2.8646	3.2049	2.1889	4.3329	1.0969	5.4598	3.1512	2.2482	3.8560	2.5122	4.5467	3.0781	4.7273	1.7664	6.4109	1.7738		5.6184	5.5665
H19	2.8230	3.4554	2.5606	4.1904	2.1760	5.2388	1.0988	4.1186	4.2678	3.0352	4.7606	3.0807	4.2709	2.5365	6.1624	1.7719	5.1056	5.6184		1.7738
H20	2.9100	2.8646	3.2049	4.3329	2.1889	5.4598	1.0969	3.1512	3.8560	2.2482	4.5467	2.5122	4.7273	3.0781	6.4109	1.7664	5.6184	5.5665	1.7738

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.493	C1	C2	H9	111.703
C1	C2	H10	111.703	C1	C4	C6	115.064
C1	C4	H11	108.804	C1	C4	H13	108.298
C1	C5	C7	115.064	C1	C5	H12	108.804
C1	C5	H14	108.298	C2	C1	H3	107.908
C2	C1	C4	111.879	C2	C1	C5	111.879
H3	C1	C4	107.449	H3	C1	C5	107.449
C4	C1	C5	110.050	C4	C6	H15	110.822
C4	C6	H17	111.038	C4	C6	H18	112.190
C5	C7	H16	110.822	C5	C7	H19	111.038
C5	C7	H20	112.190	C6	C4	H11	109.520
C6	C4	H13	108.750	C7	C5	H12	109.520
C7	C5	H14	108.750	H8	C2	H9	107.847
H8	C2	H10	107.847	H9	C2	H10	107.057
H11	C4	H13	106.017	H12	C5	H14	106.017
H15	C6	H17	107.577	H15	C6	H18	107.232
H16	C7	H19	107.577	H16	C7	H20	107.232
H17	C6	H18	107.773	H19	C7	H20	107.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.432
2	C	0.763
3	H	-0.543
4	C	0.910
5	C	0.910
6	C	0.458
7	C	0.458
8	H	-0.120
9	H	-0.182
10	H	-0.182
11	H	-0.260
12	H	-0.260
13	H	-0.350
14	H	-0.350
15	H	-0.138
16	H	-0.138
17	H	-0.122
18	H	-0.150
19	H	-0.122
20	H	-0.150

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.090	0.044	0.000	0.100
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.659	0.235	0.000
y	0.235	-42.040	0.000
z	0.000	0.000	-42.641

Traceless
	x	y	z
x	0.681	0.235	0.000
y	0.235	0.111	0.000
z	0.000	0.000	-0.792

Polar
3z²-r²	-1.584
x²-y²	0.381
xy	0.235
xz	0.000
yz	0.000

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

	x	y	z
x	10.570	-0.420	0.000
y	-0.420	10.677	0.000
z	0.000	0.000	13.111

<r²> (average value of r²) Å²

<r²>	237.906
(<r²>)^1/2	15.424

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 (Pentane, 3-methyl-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)