CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-272.612818
Energy at 298.15K	-272.625989
Nuclear repulsion energy	254.645255

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3654	13.21
2	A'	3047	3029	41.21
3	A'	3043	3026	64.46
4	A'	2967	2949	1.94
5	A'	2963	2946	55.54
6	A'	2943	2926	12.26
7	A'	2884	2867	56.37
8	A'	1450	1441	1.18
9	A'	1433	1424	5.27
10	A'	1429	1421	9.47
11	A'	1414	1406	2.85
12	A'	1397	1388	2.88
13	A'	1354	1346	2.66
14	A'	1312	1305	1.28
15	A'	1287	1280	32.93
16	A'	1207	1200	17.23
17	A'	1163	1156	5.51
18	A'	1091	1084	0.26
19	A'	1041	1035	94.35
20	A'	976	970	4.80
21	A'	938	932	11.11
22	A'	792	788	4.96
23	A'	542	539	1.23
24	A'	391	389	5.79
25	A'	316	314	4.46
26	A'	244	243	0.33
27	A'	199	198	1.60
28	A"	3046	3028	16.72
29	A"	3039	3021	2.78
30	A"	3007	2989	39.05
31	A"	2962	2945	38.30
32	A"	2912	2895	51.94
33	A"	1417	1409	0.54
34	A"	1405	1397	0.44
35	A"	1337	1329	7.62
36	A"	1307	1300	1.25
37	A"	1263	1255	0.20
38	A"	1192	1185	0.14
39	A"	1135	1128	3.68
40	A"	977	972	0.36
41	A"	929	923	0.00
42	A"	891	886	0.79
43	A"	773	768	0.10
44	A"	356	354	0.01
45	A"	282	281	94.64
46	A"	225	223	1.40
47	A"	103	102	0.14
48	A"	64	64	7.50

Unscaled Zero Point Vibrational Energy (zpe) 35057.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34854.1 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-pVDZ

A	B	C
0.19882	0.06146	0.05506

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.214	-0.461	2.187
H2	1.214	-0.461	-2.187
H3	0.316	-1.743	-1.315
H4	0.316	-1.743	1.315
H5	2.101	-1.740	-1.299
H6	2.101	-1.740	1.299
H7	0.188	1.500	0.889
H8	0.188	1.500	-0.889
H9	-1.521	-0.339	-0.898
H10	-1.521	-0.339	0.898
C11	1.208	-1.083	-1.268
C12	1.208	-1.083	1.268
C13	0.080	0.841	0.000
C14	-1.349	0.304	0.000
H15	-3.132	1.095	0.000
O16	-2.218	1.439	0.000
H17	2.160	0.364	0.000
C18	1.208	-0.213	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		4.3741	3.8359	1.7914	3.8177	1.7917	2.5660	3.7894	4.1248	3.0256	3.5103	1.1097	2.7866	3.4548	5.1075	4.4911	2.5218	2.2010
H2	4.3741		1.7914	3.8359	1.7917	3.8177	3.7894	2.5660	3.0256	4.1248	1.1097	3.5103	2.7866	3.4548	5.1075	4.4911	2.5218	2.2010
H3	3.8359	1.7914		2.6303	1.7852	3.1656	3.9233	3.2736	2.3493	3.2008	1.1105	2.8111	2.9091	2.9479	4.6550	4.2747	3.0934	2.2054
H4	1.7914	3.8359	2.6303		3.1656	1.7852	3.2736	3.9233	3.2008	2.3493	2.8111	1.1105	2.9091	2.9479	4.6550	4.2747	3.0934	2.2054
H5	3.8177	1.7917	1.7852	3.1656		2.5981	4.3523	3.7847	3.9041	4.4621	1.1095	2.7962	3.5262	4.2150	6.0913	5.5176	2.4732	2.1943
H6	1.7917	3.8177	3.1656	1.7852	2.5981		3.7847	4.3523	4.4621	3.9041	2.7962	1.1095	3.5262	4.2150	6.0913	5.5176	2.4732	2.1943
H7	2.5660	3.7894	3.9233	3.2736	4.3523	3.7847		1.7776	3.0821	2.5110	3.5159	2.8026	1.1119	2.1414	3.4607	2.5661	2.4428	2.1831
H8	3.7894	2.5660	3.2736	3.9233	3.7847	4.3523	1.7776		2.5110	3.0821	2.8026	3.5159	1.1119	2.1414	3.4607	2.5661	2.4428	2.1831
H9	4.1248	3.0256	2.3493	3.2008	3.9041	4.4621	3.0821	2.5110		1.7969	2.8521	3.5624	2.1822	1.1180	2.3362	2.1102	3.8535	2.8754
H10	3.0256	4.1248	3.2008	2.3493	4.4621	3.9041	2.5110	3.0821	1.7969		3.5624	2.8521	2.1822	1.1180	2.3362	2.1102	3.8535	2.8754
C11	3.5103	1.1097	1.1105	2.8111	1.1095	2.7962	3.5159	2.8026	2.8521	3.5624		2.5356	2.5653	3.1726	5.0178	4.4384	2.1465	1.5372
C12	1.1097	3.5103	2.8111	1.1105	2.7962	1.1095	2.8026	3.5159	3.5624	2.8521	2.5356		2.5653	3.1726	5.0178	4.4384	2.1465	1.5372
C13	2.7866	2.7866	2.9091	2.9091	3.5262	3.5262	1.1119	1.1119	2.1822	2.1822	2.5653	2.5653		1.5264	3.2213	2.3742	2.1341	1.5441
C14	3.4548	3.4548	2.9479	2.9479	4.2150	4.2150	2.1414	2.1414	1.1180	1.1180	3.1726	3.1726	1.5264		1.9503	1.4295	3.5093	2.6084
H15	5.1075	5.1075	4.6550	4.6550	6.0913	6.0913	3.4607	3.4607	2.3362	2.3362	5.0178	5.0178	3.2213	1.9503		0.9760	5.3416	4.5322
O16	4.4911	4.4911	4.2747	4.2747	5.5176	5.5176	2.5661	2.5661	2.1102	2.1102	4.4384	4.4384	2.3742	1.4295	0.9760		4.5078	3.8032
H17	2.5218	2.5218	3.0934	3.0934	2.4732	2.4732	2.4428	2.4428	3.8535	3.8535	2.1465	2.1465	2.1341	3.5093	5.3416	4.5078		1.1137
C18	2.2010	2.2010	2.2054	2.2054	2.1943	2.1943	2.1831	2.1831	2.8754	2.8754	1.5372	1.5372	1.5441	2.6084	4.5322	3.8032	1.1137

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	107.586	H1	C12	H6	107.687
H1	C12	C18	111.501	H2	C11	H3	107.586
H2	C11	H5	107.687	H2	C11	C18	111.501
H3	C11	H5	107.064	H3	C11	C18	111.800
H4	C12	H6	107.064	H4	C12	C18	111.800
H5	C11	C18	110.980	H6	C12	C18	110.980
H7	C13	H8	106.134	H7	C13	C14	107.473
H7	C13	C18	109.481	H8	C13	C14	107.473
H8	C13	C18	109.481	H9	C14	H10	106.961
H9	C14	C13	110.266	H9	C14	O16	111.278
H10	C14	C13	110.266	H10	C14	O16	111.278
C11	C18	C12	111.129	C11	C18	C13	112.719
C11	C18	H17	107.053	C12	C18	C13	112.719
C12	C18	H17	107.053	C13	C14	O16	106.828
C13	C18	H17	105.685	C14	C13	C18	116.309
C14	O16	H15	106.831

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.025
2	H	0.025
3	H	0.027
4	H	0.027
5	H	0.024
6	H	0.024
7	H	0.018
8	H	0.018
9	H	0.012
10	H	0.012
11	C	-0.014
12	C	-0.014
13	C	-0.004
14	C	0.079
15	H	0.134
16	O	-0.242
17	H	0.005
18	C	-0.155

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

	x	y	z	Total
	-0.457	-1.191	0.000	1.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.658	2.072	0.000
y	2.072	-43.404	0.000
z	0.000	0.000	-40.405

Traceless
	x	y	z
x	7.247	2.072	0.000
y	2.072	-5.873	0.000
z	0.000	0.000	-1.374

Polar
3z²-r²	-2.747
x²-y²	8.746
xy	2.072
xz	0.000
yz	0.000

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

	x	y	z
x	10.053	-0.805	0.000
y	-0.805	9.157	0.000
z	0.000	0.000	9.047

<r²> (average value of r²) Å²

<r²>	225.569
(<r²>)^1/2	15.019

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

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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