CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-271.286946
Energy at 298.15K	-271.300712
HF Energy	-271.286946
Nuclear repulsion energy	257.276760

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4172	3774	59.82
2	A'	3214	2907	122.00
3	A'	3209	2903	79.92
4	A'	3165	2863	14.76
5	A'	3156	2855	73.81
6	A'	3144	2844	14.81
7	A'	3134	2835	17.55
8	A'	1655	1497	2.56
9	A'	1628	1473	10.15
10	A'	1627	1472	5.46
11	A'	1615	1461	1.74
12	A'	1590	1438	5.02
13	A'	1548	1400	2.81
14	A'	1496	1353	2.17
15	A'	1463	1323	23.00
16	A'	1340	1212	54.84
17	A'	1303	1178	1.74
18	A'	1209	1093	2.77
19	A'	1166	1055	117.49
20	A'	1067	965	3.07
21	A'	1018	921	9.17
22	A'	840	760	4.87
23	A'	596	539	1.77
24	A'	434	393	6.31
25	A'	349	316	5.21
26	A'	273	247	0.03
27	A'	226	204	1.98
28	A"	3207	2901	67.36
29	A"	3205	2899	7.53
30	A"	3197	2892	44.53
31	A"	3165	2863	31.91
32	A"	3148	2847	24.27
33	A"	1616	1462	0.89
34	A"	1604	1451	0.37
35	A"	1530	1384	6.55
36	A"	1487	1345	1.16
37	A"	1435	1298	0.00
38	A"	1357	1228	0.28
39	A"	1274	1153	6.22
40	A"	1078	975	0.08
41	A"	1035	936	0.00
42	A"	999	904	0.28
43	A"	849	768	0.00
44	A"	393	356	0.02
45	A"	284	257	114.95
46	A"	254	229	3.59
47	A"	115	104	0.02
48	A"	77	70	11.15

Unscaled Zero Point Vibrational Energy (zpe) 38471.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 34801.6 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/daug-cc-pVTZ

A	B	C
0.20260	0.06218	0.05569

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.198	-0.476	2.158
H2	1.198	-0.476	-2.158
H3	0.332	-1.738	-1.303
H4	0.332	-1.738	1.303
H5	2.078	-1.718	-1.290
H6	2.078	-1.718	1.290
H7	0.203	1.478	0.869
H8	0.203	1.478	-0.869
H9	-1.527	-0.295	-0.877
H10	-1.527	-0.295	0.877
C11	1.197	-1.086	-1.261
C12	1.197	-1.086	1.261
C13	0.085	0.839	0.000
C14	-1.342	0.317	0.000
H15	-3.098	1.148	0.000
O16	-2.202	1.429	0.000
H17	2.129	0.339	0.000
C18	1.197	-0.220	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		4.3152	3.7845	1.7531	3.7689	1.7520	2.5432	3.7374	4.0826	3.0160	3.4729	1.0845	2.7610	3.4255	5.0739	4.4546	2.4873	2.1727
H2	4.3152		1.7531	3.7845	1.7520	3.7689	3.7374	2.5432	3.0160	4.0826	1.0845	3.4729	2.7610	3.4255	5.0739	4.4546	2.4873	2.1727
H3	3.7845	1.7531		2.6069	1.7468	3.1270	3.8831	3.2476	2.3911	3.2080	1.0845	2.7842	2.8983	2.9535	4.6677	4.2603	3.0405	2.1803
H4	1.7531	3.7845	2.6069		3.1270	1.7468	3.2476	3.8831	3.2080	2.3911	2.7842	1.0845	2.8983	2.9535	4.6677	4.2603	3.0405	2.1803
H5	3.7689	1.7520	1.7468	3.1270		2.5804	4.2885	3.7291	3.8975	4.4405	1.0843	2.7721	3.4892	4.1835	6.0553	5.4669	2.4283	2.1643
H6	1.7520	3.7689	3.1270	1.7468	2.5804		3.7291	4.2885	4.4405	3.8975	2.7721	1.0843	3.4892	4.1835	6.0553	5.4669	2.4283	2.1643
H7	2.5432	3.7374	3.8831	3.2476	4.2885	3.7291		1.7381	3.0305	2.4768	3.4787	2.7780	1.0852	2.1184	3.4288	2.5570	2.4010	2.1509
H8	3.7374	2.5432	3.2476	3.8831	3.7291	4.2885	1.7381		2.4768	3.0305	2.7780	3.4787	1.0852	2.1184	3.4288	2.5570	2.4010	2.1509
H9	4.0826	3.0160	2.3911	3.2080	3.8975	4.4405	3.0305	2.4768		1.7545	2.8625	3.5524	2.1568	1.0857	2.3064	2.0493	3.8130	2.8629
H10	3.0160	4.0826	3.2080	2.3911	4.4405	3.8975	2.4768	3.0305	1.7545		3.5524	2.8625	2.1568	1.0857	2.3064	2.0493	3.8130	2.8629
C11	3.4729	1.0845	1.0845	2.7842	1.0843	2.7721	3.4787	2.7780	2.8625	3.5524		2.5224	2.5563	3.1634	5.0029	4.4128	2.1190	1.5302
C12	1.0845	3.4729	2.7842	1.0845	2.7721	1.0843	2.7780	3.4787	3.5524	2.8625	2.5224		2.5563	3.1634	5.0029	4.4128	2.1190	1.5302
C13	2.7610	2.7610	2.8983	2.8983	3.4892	3.4892	1.0852	1.0852	2.1568	2.1568	2.5563	2.5563		1.5187	3.1972	2.3613	2.1050	1.5358
C14	3.4255	3.4255	2.9535	2.9535	4.1835	4.1835	2.1184	2.1184	1.0857	1.0857	3.1634	3.1634	1.5187		1.9425	1.4060	3.4712	2.5953
H15	5.0739	5.0739	4.6677	4.6677	6.0553	6.0553	3.4288	3.4288	2.3064	2.3064	5.0029	5.0029	3.1972	1.9425		0.9393	5.2893	4.5075
O16	4.4546	4.4546	4.2603	4.2603	5.4669	5.4669	2.5570	2.5570	2.0493	2.0493	4.4128	4.4128	2.3613	1.4060	0.9393		4.4663	3.7780
H17	2.4873	2.4873	3.0405	3.0405	2.4283	2.4283	2.4010	2.4010	3.8130	3.8130	2.1190	2.1190	2.1050	3.4712	5.2893	4.4663		1.0866
C18	2.1727	2.1727	2.1803	2.1803	2.1643	2.1643	2.1509	2.1509	2.8629	2.8629	1.5302	1.5302	1.5358	2.5953	4.5075	3.7780	1.0866

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	107.854	H1	C12	H6	107.769
H1	C12	C18	111.258	H2	C11	H3	107.854
H2	C11	H5	107.769	H2	C11	C18	111.258
H3	C11	H5	107.308	H3	C11	C18	111.869
H4	C12	H6	107.308	H4	C12	C18	111.869
H5	C11	C18	110.596	H6	C12	C18	110.596
H7	C13	H8	106.423	H7	C13	C14	107.726
H7	C13	C18	109.088	H8	C13	C14	107.726
H8	C13	C18	109.088	H9	C14	H10	107.805
H9	C14	C13	110.718	H9	C14	O16	109.996
H10	C14	C13	110.718	H10	C14	O16	109.996
C11	C18	C12	111.020	C11	C18	C13	112.970
C11	C18	H17	106.927	C12	C18	C13	112.970
C12	C18	H17	106.927	C13	C14	O16	107.618
C13	C18	H17	105.495	C14	C13	C18	116.345
C14	O16	H15	110.254

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.397
2	H	0.397
3	H	0.420
4	H	0.420
5	H	0.338
6	H	0.338
7	H	0.308
8	H	0.308
9	H	0.433
10	H	0.433
11	C	-1.510
12	C	-1.510
13	C	-0.551
14	C	-0.303
15	H	-0.004
16	O	-0.993
17	H	0.476
18	C	0.604

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

	x	y	z	Total
	-0.269	-1.491	0.000	1.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.163	2.988	0.000
y	2.988	-44.525	0.000
z	0.000	0.000	-40.654

Traceless
	x	y	z
x	7.427	2.988	0.000
y	2.988	-6.617	0.000
z	0.000	0.000	-0.809

Polar
3z²-r²	-1.619
x²-y²	9.362
xy	2.988
xz	0.000
yz	0.000

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

	x	y	z
x	9.859	-0.766	0.000
y	-0.766	9.289	0.000
z	0.000	0.000	9.221

<r²> (average value of r²) Å²

<r²>	223.252
(<r²>)^1/2	14.942

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

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

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