CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-271.418817
Energy at 298.15K	-271.432338
Nuclear repulsion energy	255.989514

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3400	0.10
2	A'	3144	3001	59.97
3	A'	3141	2998	43.36
4	A'	3086	2946	22.35
5	A'	3067	2928	17.14
6	A'	3065	2926	7.50
7	A'	3024	2887	36.35
8	A'	1595	1522	0.93
9	A'	1578	1506	16.07
10	A'	1574	1502	14.13
11	A'	1550	1480	4.45
12	A'	1478	1411	0.51
13	A'	1469	1402	11.16
14	A'	1418	1354	0.24
15	A'	1361	1299	28.38
16	A'	1270	1212	22.80
17	A'	1238	1181	7.17
18	A'	1164	1111	7.35
19	A'	1044	996	49.54
20	A'	1015	969	18.47
21	A'	969	925	19.03
22	A'	808	772	6.75
23	A'	562	536	0.97
24	A'	403	385	6.11
25	A'	325	310	8.86
26	A'	259	247	0.01
27	A'	220	210	3.60
28	A"	3140	2997	25.43
29	A"	3136	2993	1.00
30	A"	3131	2988	22.84
31	A"	3064	2925	52.45
32	A"	3054	2916	24.28
33	A"	1563	1492	2.23
34	A"	1552	1482	0.63
35	A"	1452	1386	16.23
36	A"	1404	1341	2.02
37	A"	1361	1299	0.46
38	A"	1269	1211	0.98
39	A"	1193	1139	5.06
40	A"	1030	984	0.02
41	A"	998	953	0.14
42	A"	966	922	2.43
43	A"	832	794	0.27
44	A"	376	359	0.26
45	A"	303	289	136.33
46	A"	250	239	2.25
47	A"	109	104	0.09
48	A"	68	65	10.96

Unscaled Zero Point Vibrational Energy (zpe) 36819.0 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 35147.4 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 mPW1PW91/3-21G

A	B	C
0.19966	0.06248	0.05610

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.232	-0.335	2.168
H2	1.232	-0.335	-2.168
H3	0.465	-1.668	-1.278
H4	0.465	-1.668	1.278
H5	2.229	-1.515	-1.291
H6	2.229	-1.515	1.291
H7	0.023	1.503	0.883
H8	0.023	1.503	-0.883
H9	-1.432	-0.504	-0.890
H10	-1.432	-0.504	0.890
C11	1.291	-0.949	-1.263
C12	1.291	-0.949	1.263
C13	0.000	0.853	0.000
C14	-1.345	0.135	0.000
H15	-3.235	0.776	0.000
O16	-2.340	1.197	0.000
H17	2.116	0.577	0.000
C18	1.230	-0.072	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		4.3362	3.7736	1.7771	3.7880	1.7766	2.5475	3.7609	4.0588	2.9589	3.4858	1.0956	2.7620	3.3998	5.0878	4.4500	2.5129	2.1839
H2	4.3362		1.7771	3.7736	1.7766	3.7880	3.7609	2.5475	2.9589	4.0588	1.0956	3.4858	2.7620	3.3998	5.0878	4.4500	2.5129	2.1839
H3	3.7736	1.7771		2.5557	1.7705	3.1195	3.8625	3.2260	2.2586	3.1065	1.0955	2.7666	2.8646	2.8561	4.6146	4.2080	3.0660	2.1827
H4	1.7771	3.7736	2.5557		3.1195	1.7705	3.2260	3.8625	3.1065	2.2586	2.7666	1.0955	2.8646	2.8561	4.6146	4.2080	3.0660	2.1827
H5	3.7880	1.7766	1.7705	3.1195		2.5812	4.3235	3.7598	3.8183	4.3788	1.0955	2.7782	3.4985	4.1419	6.0634	5.4672	2.4604	2.1778
H6	1.7766	3.7880	3.1195	1.7705	2.5812		3.7598	4.3235	4.3788	3.8183	2.7782	1.0955	3.4985	4.1419	6.0634	5.4672	2.4604	2.1778
H7	2.5475	3.7609	3.8625	3.2260	4.3235	3.7598		1.7653	3.0480	2.4795	3.4958	2.7862	1.0963	2.1269	3.4535	2.5414	2.4527	2.1719
H8	3.7609	2.5475	3.2260	3.8625	3.7598	4.3235	1.7653		2.4795	3.0480	2.7862	3.4958	1.0963	2.1269	3.4535	2.5414	2.4527	2.1719
H9	4.0588	2.9589	2.2586	3.1065	3.8183	4.3788	3.0480	2.4795		1.7800	2.7838	3.4992	2.1645	1.0991	2.3840	2.1240	3.8143	2.8396
H10	2.9589	4.0588	3.1065	2.2586	4.3788	3.8183	2.4795	3.0480	1.7800		3.4992	2.7838	2.1645	1.0991	2.3840	2.1240	3.8143	2.8396
C11	3.4858	1.0956	1.0955	2.7666	1.0955	2.7782	3.4958	2.7862	2.7838	3.4992		2.5254	2.5511	3.1169	5.0054	4.4025	2.1456	1.5382
C12	1.0956	3.4858	2.7666	1.0955	2.7782	1.0955	2.7862	3.4958	3.4992	2.7838	2.5254		2.5511	3.1169	5.0054	4.4025	2.1456	1.5382
C13	2.7620	2.7620	2.8646	2.8646	3.4985	3.4985	1.0963	1.0963	2.1645	2.1645	2.5511	2.5511		1.5247	3.2360	2.3650	2.1341	1.5394
C14	3.3998	3.3998	2.8561	2.8561	4.1419	4.1419	2.1269	2.1269	1.0991	1.0991	3.1169	3.1169	1.5247		1.9961	1.4556	3.4890	2.5831
H15	5.0878	5.0878	4.6146	4.6146	6.0634	6.0634	3.4535	3.4535	2.3840	2.3840	5.0054	5.0054	3.2360	1.9961		0.9893	5.3549	4.5450
O16	4.4500	4.4500	4.2080	4.2080	5.4672	5.4672	2.5414	2.5414	2.1240	2.1240	4.4025	4.4025	2.3650	1.4556	0.9893		4.4990	3.7889
H17	2.5129	2.5129	3.0660	3.0660	2.4604	2.4604	2.4527	2.4527	3.8143	3.8143	2.1456	2.1456	2.1341	3.4890	5.3549	4.4990		1.0987
C18	2.1839	2.1839	2.1827	2.1827	2.1778	2.1778	2.1719	2.1719	2.8396	2.8396	1.5382	1.5382	1.5394	2.5831	4.5450	3.7889	1.0987

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	108.353
H1	C12	C18	110.914	H2	C11	H3	108.396
H2	C11	H5	108.353	H2	C11	C18	110.914
H3	C11	H5	107.817	H3	C11	C18	110.826
H4	C12	H6	107.817	H4	C12	C18	110.826
H5	C11	C18	110.433	H6	C12	C18	110.433
H7	C13	H8	107.239	H7	C13	C14	107.353
H7	C13	C18	109.834	H8	C13	C14	107.353
H8	C13	C18	109.834	H9	C14	H10	108.140
H9	C14	C13	110.110	H9	C14	O16	111.729
H10	C14	C13	110.110	H10	C14	O16	111.729
C11	C18	C12	110.347	C11	C18	C13	111.978
C11	C18	H17	107.749	C12	C18	C13	111.978
C12	C18	H17	107.749	C13	C14	O16	105.015
C13	C18	H17	106.794	C14	C13	C18	114.919
C14	O16	H15	107.939

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.212
2	H	0.212
3	H	0.204
4	H	0.204
5	H	0.212
6	H	0.212
7	H	0.228
8	H	0.228
9	H	0.194
10	H	0.194
11	C	-0.600
12	C	-0.600
13	C	-0.410
14	C	-0.182
15	H	0.348
16	O	-0.574
17	H	0.227
18	C	-0.308

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

	x	y	z	Total
	-0.306	-1.613	0.000	1.642
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.467	3.589	0.000
y	3.589	-42.861	0.000
z	0.000	0.000	-39.716

Traceless
	x	y	z
x	6.821	3.589	0.000
y	3.589	-5.769	0.000
z	0.000	0.000	-1.052

Polar
3z²-r²	-2.104
x²-y²	8.394
xy	3.589
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	221.926
(<r²>)^1/2	14.897

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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