CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-272.935166
Energy at 298.15K	-272.948566
Nuclear repulsion energy	256.542021

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3718	32.49
2	A'	3140	2989	46.42
3	A'	3138	2986	77.01
4	A'	3067	2920	29.87
5	A'	3060	2912	35.80
6	A'	3048	2901	12.25
7	A'	3023	2877	45.31
8	A'	1535	1461	1.49
9	A'	1519	1446	12.31
10	A'	1518	1444	13.57
11	A'	1498	1426	2.83
12	A'	1463	1392	3.52
13	A'	1428	1360	6.70
14	A'	1378	1311	1.17
15	A'	1349	1284	24.25
16	A'	1246	1186	27.63
17	A'	1214	1156	5.50
18	A'	1132	1077	0.42
19	A'	1089	1036	111.99
20	A'	1012	964	4.37
21	A'	969	922	10.53
22	A'	813	774	5.36
23	A'	560	533	1.51
24	A'	405	385	7.09
25	A'	328	312	5.67
26	A'	259	246	0.06
27	A'	209	199	2.43
28	A"	3139	2987	20.99
29	A"	3133	2982	1.78
30	A"	3114	2964	42.55
31	A"	3062	2914	64.97
32	A"	3054	2907	7.64
33	A"	1505	1433	1.61
34	A"	1494	1422	0.74
35	A"	1411	1343	12.89
36	A"	1373	1307	0.29
37	A"	1327	1263	0.24
38	A"	1257	1196	0.01
39	A"	1185	1128	4.42
40	A"	1016	967	0.24
41	A"	971	924	0.00
42	A"	931	886	0.79
43	A"	797	758	0.08
44	A"	371	353	0.01
45	A"	281	267	127.73
46	A"	243	231	1.76
47	A"	104	99	0.01
48	A"	69	65	11.83

Unscaled Zero Point Vibrational Energy (zpe) 36569.0 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 34806.3 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 mPW1PW91/6-31+G**

A	B	C
0.20146	0.06220	0.05575

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.234	-0.344	2.167
H2	1.234	-0.344	-2.167
H3	0.494	-1.695	-1.298
H4	0.494	-1.695	1.298
H5	2.245	-1.503	-1.295
H6	2.245	-1.503	1.295
H7	0.046	1.501	0.878
H8	0.046	1.501	-0.878
H9	-1.471	-0.468	-0.888
H10	-1.471	-0.468	0.888
C11	1.300	-0.954	-1.261
C12	1.300	-0.954	1.261
C13	0.000	0.846	0.000
C14	-1.358	0.169	0.000
H15	-3.214	0.793	0.000
O16	-2.342	1.195	0.000
H17	2.098	0.566	0.000
C18	1.218	-0.091	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		4.3345	3.7915	1.7683	3.7886	1.7680	2.5458	3.7535	4.0828	2.9955	3.4823	1.0944	2.7635	3.4180	5.0772	4.4558	2.5041	2.1821
H2	4.3345		1.7683	3.7915	1.7680	3.7886	3.7535	2.5458	2.9955	4.0828	1.0944	3.4823	2.7635	3.4180	5.0772	4.4558	2.5041	2.1821
H3	3.7915	1.7683		2.5951	1.7615	3.1345	3.8917	3.2543	2.3531	3.1851	1.0948	2.7824	2.8952	2.9309	4.6502	4.2519	3.0600	2.1861
H4	1.7683	3.7915	2.5951		3.1345	1.7615	3.2543	3.8917	3.1851	2.3531	2.7824	1.0948	2.8952	2.9309	4.6502	4.2519	3.0600	2.1861
H5	3.7886	1.7680	1.7615	3.1345		2.5903	4.3109	3.7466	3.8797	4.4330	1.0942	2.7800	3.4981	4.1787	6.0626	5.4772	2.4455	2.1745
H6	1.7680	3.7886	3.1345	1.7615	2.5903		3.7466	4.3109	4.4330	3.8797	2.7800	1.0942	3.4981	4.1787	6.0626	5.4772	2.4455	2.1745
H7	2.5458	3.7535	3.8917	3.2543	4.3109	3.7466		1.7551	3.0491	2.4861	3.4887	2.7831	1.0962	2.1255	3.4495	2.5620	2.4194	2.1626
H8	3.7535	2.5458	3.2543	3.8917	3.7466	4.3109	1.7551		2.4861	3.0491	2.7831	3.4887	1.0962	2.1255	3.4495	2.5620	2.4194	2.1626
H9	4.0828	2.9955	2.3531	3.1851	3.8797	4.4330	3.0491	2.4861		1.7756	2.8380	3.5399	2.1632	1.0985	2.3270	2.0766	3.8203	2.8568
H10	2.9955	4.0828	3.1851	2.3531	4.4330	3.8797	2.4861	3.0491	1.7756		3.5399	2.8380	2.1632	1.0985	2.3270	2.0766	3.8203	2.8568
C11	3.4823	1.0944	1.0948	2.7824	1.0942	2.7800	3.4887	2.7831	2.8380	3.5399		2.5214	2.5529	3.1490	5.0014	4.4121	2.1297	1.5300
C12	1.0944	3.4823	2.7824	1.0948	2.7800	1.0942	2.7831	3.4887	3.5399	2.8380	2.5214		2.5529	3.1490	5.0014	4.4121	2.1297	1.5300
C13	2.7635	2.7635	2.8952	2.8952	3.4981	3.4981	1.0962	1.0962	2.1632	2.1632	2.5529	2.5529		1.5178	3.2144	2.3675	2.1161	1.5361
C14	3.4180	3.4180	2.9309	2.9309	4.1787	4.1787	2.1255	2.1255	1.0985	1.0985	3.1490	3.1490	1.5178		1.9576	1.4212	3.4787	2.5891
H15	5.0772	5.0772	4.6502	4.6502	6.0626	6.0626	3.4495	3.4495	2.3270	2.3270	5.0014	5.0014	3.2144	1.9576		0.9608	5.3164	4.5189
O16	4.4558	4.4558	4.2519	4.2519	5.4772	5.4772	2.5620	2.5620	2.0766	2.0766	4.4121	4.4121	2.3675	1.4212	0.9608		4.4834	3.7844
H17	2.5041	2.5041	3.0600	3.0600	2.4455	2.4455	2.4194	2.4194	3.8203	3.8203	2.1297	2.1297	2.1161	3.4787	5.3164	4.4834		1.0980
C18	2.1821	2.1821	2.1861	2.1861	2.1745	2.1745	2.1626	2.1626	2.8568	2.8568	1.5300	1.5300	1.5361	2.5891	4.5189	3.7844	1.0980

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	107.759	H1	C12	H6	107.767
H1	C12	C18	111.416	H2	C11	H3	107.759
H2	C11	H5	107.767	H2	C11	C18	111.416
H3	C11	H5	107.162	H3	C11	C18	111.714
H4	C12	H6	107.162	H4	C12	C18	111.714
H5	C11	C18	110.822	H6	C12	C18	110.822
H7	C13	H8	106.362	H7	C13	C14	107.708
H7	C13	C18	109.343	H8	C13	C14	107.708
H8	C13	C18	109.343	H9	C14	H10	107.837
H9	C14	C13	110.525	H9	C14	O16	110.346
H10	C14	C13	110.525	H10	C14	O16	110.346
C11	C18	C12	110.967	C11	C18	C13	112.735
C11	C18	H17	107.122	C12	C18	C13	112.735
C12	C18	H17	107.122	C13	C14	O16	107.279
C13	C18	H17	105.695	C14	C13	C18	115.948
C14	O16	H15	109.005

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.165
2	H	0.165
3	H	0.158
4	H	0.158
5	H	0.165
6	H	0.165
7	H	0.174
8	H	0.174
9	H	0.139
10	H	0.139
11	C	-0.615
12	C	-0.615
13	C	-0.347
14	C	-0.155
15	H	0.352
16	O	-0.528
17	H	0.161
18	C	0.145

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

	x	y	z	Total
	-0.102	-1.607	0.000	1.610
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.508	4.036	0.000
y	4.036	-43.956	0.000
z	0.000	0.000	-40.657

Traceless
	x	y	z
x	6.798	4.036	0.000
y	4.036	-5.873	0.000
z	0.000	0.000	-0.925

Polar
3z²-r²	-1.850
x²-y²	8.448
xy	4.036
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>	223.353
(<r²>)^1/2	14.945

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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