CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-272.707380
Energy at 298.15K	-272.720519
Nuclear repulsion energy	255.375946

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3695	16.86
2	A'	3031	3010	46.97
3	A'	3028	3007	70.04
4	A'	2963	2943	6.59
5	A'	2959	2939	51.08
6	A'	2938	2917	10.41
7	A'	2903	2883	47.43
8	A'	1472	1462	0.64
9	A'	1457	1447	6.97
10	A'	1455	1445	11.84
11	A'	1435	1425	3.13
12	A'	1401	1391	2.76
13	A'	1368	1359	4.31
14	A'	1326	1317	0.58
15	A'	1286	1277	28.31
16	A'	1207	1199	16.37
17	A'	1166	1158	4.51
18	A'	1090	1083	0.94
19	A'	1022	1015	94.11
20	A'	969	962	6.53
21	A'	932	926	12.36
22	A'	783	778	4.97
23	A'	539	536	1.18
24	A'	390	387	6.11
25	A'	314	312	4.60
26	A'	234	232	0.22
27	A'	199	198	1.66
28	A"	3029	3008	18.39
29	A"	3023	3002	2.95
30	A"	2997	2977	41.76
31	A"	2959	2939	40.52
32	A"	2929	2909	30.55
33	A"	1444	1434	1.05
34	A"	1433	1423	0.54
35	A"	1348	1339	9.09
36	A"	1321	1312	1.39
37	A"	1275	1266	0.07
38	A"	1202	1194	0.08
39	A"	1138	1130	4.06
40	A"	975	968	0.13
41	A"	935	929	0.00
42	A"	897	890	0.68
43	A"	769	763	0.21
44	A"	352	349	0.00
45	A"	271	269	94.82
46	A"	220	218	1.52
47	A"	99	99	0.15
48	A"	64	64	7.88

Unscaled Zero Point Vibrational Energy (zpe) 35133.4 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 34891.0 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 PBEPBE/cc-pVTZ

A	B	C
0.19995	0.06163	0.05523

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.212	-0.461	2.176
H2	1.212	-0.461	-2.176
H3	0.324	-1.733	-1.310
H4	0.324	-1.733	1.310
H5	2.095	-1.727	-1.295
H6	2.095	-1.727	1.295
H7	0.192	1.493	0.882
H8	0.192	1.493	-0.882
H9	-1.514	-0.331	-0.892
H10	-1.514	-0.331	0.892
C11	1.207	-1.078	-1.266
C12	1.207	-1.078	1.266
C13	0.081	0.842	0.000
C14	-1.341	0.299	0.000
H15	-3.134	1.089	0.000
O16	-2.226	1.428	0.000
H17	2.151	0.362	0.000
C18	1.207	-0.211	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3510	3.8155	1.7771	3.7983	1.7770	2.5555	3.7696	4.1062	3.0161	3.4962	1.0998	2.7767	3.4395	5.1019	4.4858	2.5078	2.1898
H2	4.3510		1.7771	3.8155	1.7770	3.7983	3.7696	2.5555	3.0161	4.1062	1.0998	3.4962	2.7767	3.4395	5.1019	4.4858	2.5078	2.1898
H3	3.8155	1.7771		2.6201	1.7706	3.1498	3.9031	3.2573	2.3497	3.1932	1.1002	2.8005	2.8999	2.9360	4.6522	4.2677	3.0726	2.1939
H4	1.7771	3.8155	2.6201		3.1498	1.7706	3.2573	3.9031	3.1932	2.3497	2.8005	1.1002	2.8999	2.9360	4.6522	4.2677	3.0726	2.1939
H5	3.7983	1.7770	1.7706	3.1498		2.5901	4.3281	3.7631	3.8904	4.4449	1.0997	2.7867	3.5118	4.1937	6.0787	5.5045	2.4582	2.1824
H6	1.7770	3.7983	3.1498	1.7706	2.5901		3.7631	4.3281	4.4449	3.8904	2.7867	1.0997	3.5118	4.1937	6.0787	5.5045	2.4582	2.1824
H7	2.5555	3.7696	3.9031	3.2573	4.3281	3.7631		1.7650	3.0634	2.4970	3.5012	2.7912	1.1019	2.1338	3.4650	2.5746	2.4281	2.1712
H8	3.7696	2.5555	3.2573	3.9031	3.7631	4.3281	1.7650		2.4970	3.0634	2.7912	3.5012	1.1019	2.1338	3.4650	2.5746	2.4281	2.1712
H9	4.1062	3.0161	2.3497	3.1932	3.8904	4.4449	3.0634	2.4970		1.7845	2.8466	3.5525	2.1719	1.1057	2.3317	2.0966	3.8346	2.8662
H10	3.0161	4.1062	3.1932	2.3497	4.4449	3.8904	2.4970	3.0634	1.7845		3.5525	2.8466	2.1719	1.1057	2.3317	2.0966	3.8346	2.8662
C11	3.4962	1.0998	1.1002	2.8005	1.0997	2.7867	3.5012	2.7912	2.8466	3.5525		2.5314	2.5611	3.1612	5.0149	4.4352	2.1368	1.5344
C12	1.0998	3.4962	2.8005	1.1002	2.7867	1.0997	2.7912	3.5012	3.5525	2.8466	2.5314		2.5611	3.1612	5.0149	4.4352	2.1368	1.5344
C13	2.7767	2.7767	2.8999	2.8999	3.5118	3.5118	1.1019	1.1019	2.1719	2.1719	2.5611	2.5611		1.5226	3.2254	2.3806	2.1242	1.5418
C14	3.4395	3.4395	2.9360	2.9360	4.1937	4.1937	2.1338	2.1338	1.1057	1.1057	3.1612	3.1612	1.5226		1.9596	1.4344	3.4921	2.5987
H15	5.1019	5.1019	4.6522	4.6522	6.0787	6.0787	3.4650	3.4650	2.3317	2.3317	5.0149	5.0149	3.2254	1.9596		0.9698	5.3348	4.5321
O16	4.4858	4.4858	4.2677	4.2677	5.5045	5.5045	2.5746	2.5746	2.0966	2.0966	4.4352	4.4352	2.3806	1.4344	0.9698		4.5046	3.8044
H17	2.5078	2.5078	3.0726	3.0726	2.4582	2.4582	2.4281	2.4281	3.8346	3.8346	2.1368	2.1368	2.1242	3.4921	5.3348	4.5046		1.1036
C18	2.1898	2.1898	2.1939	2.1939	2.1824	2.1824	2.1712	2.1712	2.8662	2.8662	1.5344	1.5344	1.5418	2.5987	4.5321	3.8044	1.1036

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	107.749	H1	C12	H6	107.783
H1	C12	C18	111.394	H2	C11	H3	107.749
H2	C11	H5	107.783	H2	C11	C18	111.394
H3	C11	H5	107.197	H3	C11	C18	111.699
H4	C12	H6	107.197	H4	C12	C18	111.699
H5	C11	C18	110.821	H6	C12	C18	110.821
H7	C13	H8	106.423	H7	C13	C14	107.707
H7	C13	C18	109.291	H8	C13	C14	107.707
H8	C13	C18	109.291	H9	C14	H10	107.593
H9	C14	C13	110.448	H9	C14	O16	110.590
H10	C14	C13	110.448	H10	C14	O16	110.590
C11	C18	C12	111.152	C11	C18	C13	112.723
C11	C18	H17	107.060	C12	C18	C13	112.723
C12	C18	H17	107.060	C13	C14	O16	107.196
C13	C18	H17	105.635	C14	C13	C18	115.997
C14	O16	H15	107.622

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.090
2	H	0.090
3	H	0.082
4	H	0.082
5	H	0.088
6	H	0.088
7	H	0.078
8	H	0.078
9	H	0.048
10	H	0.048
11	C	-0.281
12	C	-0.281
13	C	-0.132
14	C	0.011
15	H	0.186
16	O	-0.309
17	H	0.073
18	C	-0.041

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

	x	y	z	Total
	-0.314	-1.272	0.000	1.311
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.311	2.508	0.000
y	2.508	-44.127	0.000
z	0.000	0.000	-40.875

Traceless
	x	y	z
x	7.190	2.508	0.000
y	2.508	-6.034	0.000
z	0.000	0.000	-1.156

Polar
3z²-r²	-2.313
x²-y²	8.816
xy	2.508
xz	0.000
yz	0.000

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

	x	y	z
x	10.832	-0.893	0.000
y	-0.893	9.938	0.000
z	0.000	0.000	9.832

<r²> (average value of r²) Å²

<r²>	225.132
(<r²>)^1/2	15.004

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)

using model chemistry: PBEPBE/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 C5H12O (1-Butanol, 3-methyl-)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)