CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-271.276740
Energy at 298.15K	-271.290535
HF Energy	-271.276740
Nuclear repulsion energy	257.169742

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4169	3788	53.15
2	A'	3224	2930	126.95
3	A'	3220	2926	82.44
4	A'	3177	2887	21.64
5	A'	3165	2875	69.23
6	A'	3154	2866	10.28
7	A'	3148	2861	19.73
8	A'	1661	1509	2.91
9	A'	1631	1482	8.67
10	A'	1630	1481	8.41
11	A'	1618	1470	1.28
12	A'	1595	1449	5.40
13	A'	1551	1409	3.26
14	A'	1498	1361	2.03
15	A'	1467	1332	21.30
16	A'	1341	1218	59.87
17	A'	1303	1184	1.76
18	A'	1211	1100	5.16
19	A'	1166	1059	111.28
20	A'	1068	970	2.89
21	A'	1019	926	9.40
22	A'	841	764	5.09
23	A'	597	543	2.02
24	A'	435	395	6.88
25	A'	350	318	5.58
26	A'	272	247	0.01
27	A'	226	205	2.28
28	A"	3219	2925	88.61
29	A"	3216	2922	5.55
30	A"	3210	2917	24.84
31	A"	3177	2887	39.10
32	A"	3156	2867	25.60
33	A"	1619	1471	1.05
34	A"	1607	1460	0.43
35	A"	1534	1394	6.76
36	A"	1489	1353	0.98
37	A"	1439	1307	0.00
38	A"	1362	1238	0.46
39	A"	1276	1159	7.09
40	A"	1079	981	0.17
41	A"	1036	941	0.00
42	A"	1002	910	0.27
43	A"	855	777	0.02
44	A"	394	358	0.03
45	A"	293	267	132.30
46	A"	252	229	2.80
47	A"	113	103	0.08
48	A"	72	66	12.26

Unscaled Zero Point Vibrational Energy (zpe) 38565.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 35041.0 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 HF/TZVP

A	B	C
0.20230	0.06218	0.05569

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.285	-0.461	2.151
H2	1.285	-0.461	-2.151
H3	0.340	-1.664	-1.301
H4	0.340	-1.664	1.301
H5	2.094	-1.731	-1.226
H6	2.094	-1.731	1.226
H7	0.162	1.474	0.893
H8	0.162	1.474	-0.893
H9	-1.513	-0.324	-0.878
H10	-1.513	-0.324	0.878
C11	1.232	-1.049	-1.255
C12	1.232	-1.049	1.255
C13	0.065	0.852	0.000
C14	-1.353	0.280	0.000
H15	-3.152	0.980	0.000
O16	-2.274	1.357	0.000
H17	2.154	0.403	0.000
C18	1.232	-0.171	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		4.3022	3.7761	1.7494	3.6971	1.7672	2.5663	3.7780	4.1260	3.0769	3.4570	1.0731	2.8001	3.4834	5.1373	4.5385	2.4759	2.1712
H2	4.3022		1.7494	3.7761	1.7672	3.6971	3.7780	2.5663	3.0769	4.1260	1.0731	3.4570	2.8001	3.4834	5.1373	4.5385	2.4759	2.1712
H3	3.7761	1.7494		2.6030	1.7563	3.0765	3.8331	3.1689	2.3258	3.1593	1.0838	2.7764	2.8460	2.8875	4.5695	4.2018	3.0423	2.1718
H4	1.7494	3.7761	2.6030		3.0765	1.7563	3.1689	3.8331	3.1593	2.3258	2.7764	1.0838	2.8460	2.8875	4.5695	4.2018	3.0423	2.1718
H5	3.6971	1.7672	1.7563	3.0765		2.4512	4.3000	3.7564	3.8870	4.4061	1.0991	2.7131	3.5057	4.1741	6.0308	5.4877	2.4615	2.1628
H6	1.7672	3.6971	3.0765	1.7563	2.4512		3.7564	4.3000	4.4061	3.8870	2.7131	1.0991	3.5057	4.1741	6.0308	5.4877	2.4615	2.1628
H7	2.5663	3.7780	3.8331	3.1689	4.3000	3.7564		1.7868	3.0293	2.4572	3.4822	2.7642	1.0927	2.1259	3.4682	2.5972	2.4317	2.1559
H8	3.7780	2.5663	3.1689	3.8331	3.7564	4.3000	1.7868		2.4572	3.0293	2.7642	3.4822	1.0927	2.1259	3.4682	2.5972	2.4317	2.1559
H9	4.1260	3.0769	2.3258	3.1593	3.8870	4.4061	3.0293	2.4572		1.7564	2.8641	3.5513	2.1551	1.0776	2.2711	2.0438	3.8404	2.8861
H10	3.0769	4.1260	3.1593	2.3258	4.4061	3.8870	2.4572	3.0293	1.7564		3.5513	2.8641	2.1551	1.0776	2.2711	2.0438	3.8404	2.8861
C11	3.4570	1.0731	1.0838	2.7764	1.0991	2.7131	3.4822	2.7642	2.8641	3.5513		2.5102	2.5598	3.1658	4.9914	4.4337	2.1296	1.5318
C12	1.0731	3.4570	2.7764	1.0838	2.7131	1.0991	2.7642	3.4822	3.5513	2.8641	2.5102		2.5598	3.1658	4.9914	4.4337	2.1296	1.5318
C13	2.8001	2.8001	2.8460	2.8460	3.5057	3.5057	1.0927	1.0927	2.1551	2.1551	2.5598	2.5598		1.5290	3.2198	2.3926	2.1371	1.5521
C14	3.4834	3.4834	2.8875	2.8875	4.1741	4.1741	2.1259	2.1259	1.0776	1.0776	3.1658	3.1658	1.5290		1.9308	1.4176	3.5093	2.6238
H15	5.1373	5.1373	4.5695	4.5695	6.0308	6.0308	3.4682	3.4682	2.2711	2.2711	4.9914	4.9914	3.2198	1.9308		0.9564	5.3379	4.5328
O16	4.5385	4.5385	4.2018	4.2018	5.4877	5.4877	2.5972	2.5972	2.0438	2.0438	4.4337	4.4337	2.3926	1.4176	0.9564		4.5297	3.8244
H17	2.4759	2.4759	3.0423	3.0423	2.4615	2.4615	2.4317	2.4317	3.8404	3.8404	2.1296	2.1296	2.1371	3.5093	5.3379	4.5297		1.0864
C18	2.1712	2.1712	2.1718	2.1718	2.1628	2.1628	2.1559	2.1559	2.8861	2.8861	1.5318	1.5318	1.5521	2.6238	4.5328	3.8244	1.0864

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	108.396	H1	C12	H6	108.879
H1	C12	C18	111.710	H2	C11	H3	108.396
H2	C11	H5	108.879	H2	C11	C18	111.710
H3	C11	H5	107.135	H3	C11	C18	111.106
H4	C12	H6	107.135	H4	C12	C18	111.106
H5	C11	C18	109.481	H6	C12	C18	109.481
H7	C13	H8	109.695	H7	C13	C14	107.191
H7	C13	C18	107.943	H8	C13	C14	107.191
H8	C13	C18	107.943	H9	C14	H10	109.171
H9	C14	C13	110.335	H9	C14	O16	109.227
H10	C14	C13	110.335	H10	C14	O16	109.227
C11	C18	C12	110.039	C11	C18	C13	112.207
C11	C18	H17	107.634	C12	C18	C13	112.207
C12	C18	H17	107.634	C13	C14	O16	108.522
C13	C18	H17	106.856	C14	C13	C18	116.766
C14	O16	H15	107.244

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.088
2	H	0.088
3	H	0.079
4	H	0.079
5	H	0.089
6	H	0.089
7	H	0.083
8	H	0.083
9	H	0.066
10	H	0.066
11	C	-0.338
12	C	-0.338
13	C	-0.087
14	C	-0.076
15	H	0.270
16	O	-0.425
17	H	0.078
18	C	0.107

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

	x	y	z	Total
	-0.327	-1.610	0.000	1.643
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.877	3.144	0.000
y	3.144	-44.818	0.000
z	0.000	0.000	-40.676

Traceless
	x	y	z
x	7.870	3.144	0.000
y	3.144	-7.042	0.000
z	0.000	0.000	-0.829

Polar
3z²-r²	-1.658
x²-y²	9.941
xy	3.144
xz	0.000
yz	0.000

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

	x	y	z
x	9.310	-0.654	0.000
y	-0.654	8.713	0.000
z	0.000	0.000	8.650

<r²> (average value of r²) Å²

<r²>	223.300
(<r²>)^1/2	14.943

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

using model chemistry: HF/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: HF/TZVP

States and conformations

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