CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-273.082355
Energy at 298.15K	-273.095687
HF Energy	-273.082355
Nuclear repulsion energy	255.785640

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3687	23.79
2	A'	3089	2982	58.77
3	A'	3088	2981	79.21
4	A'	3031	2926	13.18
5	A'	3027	2922	46.41
6	A'	3006	2902	11.22
7	A'	2990	2887	40.47
8	A'	1531	1478	1.22
9	A'	1514	1462	8.78
10	A'	1512	1460	12.23
11	A'	1493	1441	2.69
12	A'	1457	1407	1.84
13	A'	1429	1380	4.67
14	A'	1385	1337	0.75
15	A'	1339	1293	21.64
16	A'	1242	1199	28.86
17	A'	1205	1164	4.03
18	A'	1128	1089	5.55
19	A'	1044	1008	93.63
20	A'	992	958	8.11
21	A'	954	921	13.15
22	A'	795	767	5.48
23	A'	559	539	1.62
24	A'	406	392	6.72
25	A'	327	315	5.53
26	A'	245	236	0.10
27	A'	207	200	2.12
28	A"	3087	2980	26.32
29	A"	3082	2975	0.39
30	A"	3067	2961	47.53
31	A"	3024	2920	59.75
32	A"	3016	2912	6.07
33	A"	1502	1450	1.35
34	A"	1491	1439	0.53
35	A"	1409	1360	8.70
36	A"	1376	1328	1.55
37	A"	1327	1282	0.12
38	A"	1253	1210	0.02
39	A"	1177	1136	5.27
40	A"	1004	969	0.04
41	A"	968	935	0.01
42	A"	934	901	0.44
43	A"	801	774	0.04
44	A"	368	355	0.00
45	A"	268	259	114.95
46	A"	227	219	2.97
47	A"	102	98	0.00
48	A"	65	63	11.33

Unscaled Zero Point Vibrational Energy (zpe) 36179.8 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34927.9 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 B3LYP/TZVP

A	B	C
0.20066	0.06163	0.05521

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.287	-0.457	2.158
H2	1.287	-0.457	-2.158
H3	0.336	-1.664	-1.305
H4	0.336	-1.664	1.305
H5	2.097	-1.734	-1.231
H6	2.097	-1.734	1.231
H7	0.163	1.481	0.896
H8	0.163	1.481	-0.896
H9	-1.502	-0.335	-0.883
H10	-1.502	-0.335	0.883
C11	1.233	-1.049	-1.259
C12	1.233	-1.049	1.259
C13	0.067	0.855	0.000
C14	-1.350	0.276	0.000
H15	-3.169	0.970	0.000
O16	-2.282	1.359	0.000
H17	2.161	0.403	0.000
C18	1.233	-0.172	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		4.3164	3.7889	1.7571	3.7114	1.7737	2.5713	3.7876	4.1282	3.0684	3.4684	1.0778	2.8051	3.4853	5.1527	4.5491	2.4821	2.1776
H2	4.3164		1.7571	3.7889	1.7737	3.7114	3.7876	2.5713	3.0684	4.1282	1.0778	3.4684	2.8051	3.4853	5.1527	4.5491	2.4821	2.1776
H3	3.7889	1.7571		2.6106	1.7637	3.0885	3.8423	3.1758	2.3069	3.1519	1.0887	2.7854	2.8499	2.8825	4.5747	4.2068	3.0502	2.1759
H4	1.7571	3.7889	2.6106		3.0885	1.7637	3.1758	3.8423	3.1519	2.3069	2.7854	1.0887	2.8499	2.8825	4.5747	4.2068	3.0502	2.1759
H5	3.7114	1.7737	1.7637	3.0885		2.4624	4.3126	3.7665	3.8766	4.4021	1.1028	2.7232	3.5130	4.1756	6.0464	5.5008	2.4669	2.1684
H6	1.7737	3.7114	3.0885	1.7637	2.4624		3.7665	4.3126	4.4021	3.8766	2.7232	1.1028	3.5130	4.1756	6.0464	5.5008	2.4669	2.1684
H7	2.5713	3.7876	3.8423	3.1758	4.3126	3.7665		1.7918	3.0386	2.4632	3.4910	2.7705	1.0969	2.1317	3.4881	2.6071	2.4404	2.1631
H8	3.7876	2.5713	3.1758	3.8423	3.7665	4.3126	1.7918		2.4632	3.0386	2.7705	3.4910	1.0969	2.1317	3.4881	2.6071	2.4404	2.1631
H9	4.1282	3.0684	2.3069	3.1519	3.8766	4.4021	3.0386	2.4632		1.7668	2.8514	3.5467	2.1578	1.0845	2.2942	2.0637	3.8389	2.8786
H10	3.0684	4.1282	3.1519	2.3069	4.4021	3.8766	2.4632	3.0386	1.7668		3.5467	2.8514	2.1578	1.0845	2.2942	2.0637	3.8389	2.8786
C11	3.4684	1.0778	1.0887	2.7854	1.1028	2.7232	3.4910	2.7705	2.8514	3.5467		2.5178	2.5633	3.1642	5.0042	4.4431	2.1335	1.5342
C12	1.0778	3.4684	2.7854	1.0887	2.7232	1.1028	2.7705	3.4910	3.5467	2.8514	2.5178		2.5633	3.1642	5.0042	4.4431	2.1335	1.5342
C13	2.8051	2.8051	2.8499	2.8499	3.5130	3.5130	1.0969	1.0969	2.1578	2.1578	2.5633	2.5633		1.5307	3.2379	2.4024	2.1424	1.5542
C14	3.4853	3.4853	2.8825	2.8825	4.1756	4.1756	2.1317	2.1317	1.0845	1.0845	3.1642	3.1642	1.5307		1.9471	1.4292	3.5131	2.6217
H15	5.1527	5.1527	4.5747	4.5747	6.0464	6.0464	3.4881	3.4881	2.2942	2.2942	5.0042	5.0042	3.2379	1.9471		0.9685	5.3600	4.5481
O16	4.5491	4.5491	4.2068	4.2068	5.5008	5.5008	2.6071	2.6071	2.0637	2.0637	4.4431	4.4431	2.4024	1.4292	0.9685		4.5447	3.8343
H17	2.4821	2.4821	3.0502	3.0502	2.4669	2.4669	2.4404	2.4404	3.8389	3.8389	2.1335	2.1335	2.1424	3.5131	5.3600	4.5447		1.0911
C18	2.1776	2.1776	2.1759	2.1759	2.1684	2.1684	2.1631	2.1631	2.8786	2.8786	1.5342	1.5342	1.5542	2.6217	4.5481	3.8343	1.0911

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	108.390	H1	C12	H6	108.857
H1	C12	C18	111.771	H2	C11	H3	108.390
H2	C11	H5	108.857	H2	C11	C18	111.771
H3	C11	H5	107.175	H3	C11	C18	110.968
H4	C12	H6	107.175	H4	C12	C18	110.968
H5	C11	C18	109.547	H6	C12	C18	109.547
H7	C13	H8	109.522	H7	C13	C14	107.289
H7	C13	C18	108.114	H8	C13	C14	107.289
H8	C13	C18	108.114	H9	C14	H10	109.098
H9	C14	C13	110.030	H9	C14	O16	109.603
H10	C14	C13	110.030	H10	C14	O16	109.603
C11	C18	C12	110.280	C11	C18	C13	112.192
C11	C18	H17	107.516	C12	C18	C13	112.192
C12	C18	H17	107.516	C13	C14	O16	108.464
C13	C18	H17	106.862	C14	C13	C18	116.392
C14	O16	H15	107.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.121
2	H	0.121
3	H	0.112
4	H	0.112
5	H	0.120
6	H	0.120
7	H	0.120
8	H	0.120
9	H	0.104
10	H	0.104
11	C	-0.393
12	C	-0.393
13	C	-0.169
14	C	-0.164
15	H	0.261
16	O	-0.378
17	H	0.129
18	C	-0.046

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

	x	y	z	Total
	-0.290	-1.525	0.000	1.552
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.266	2.985	0.000
y	2.985	-44.940	0.000
z	0.000	0.000	-41.017

Traceless
	x	y	z
x	7.712	2.985	0.000
y	2.985	-6.798	0.000
z	0.000	0.000	-0.914

Polar
3z²-r²	-1.828
x²-y²	9.674
xy	2.985
xz	0.000
yz	0.000

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

	x	y	z
x	10.224	-0.794	0.000
y	-0.794	9.472	0.000
z	0.000	0.000	9.388

<r²> (average value of r²) Å²

<r²>	225.192
(<r²>)^1/2	15.006

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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