CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-272.925852
Energy at 298.15K	-272.939237
Nuclear repulsion energy	258.797675

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3715	24.06
2	A	3177	3023	15.30
3	A	3153	3001	42.81
4	A	3148	2995	36.37
5	A	3138	2985	34.47
6	A	3096	2946	19.64
7	A	3070	2921	44.10
8	A	3065	2916	64.31
9	A	3058	2910	18.01
10	A	3048	2900	7.48
11	A	3040	2893	39.73
12	A	2990	2845	52.78
13	A	1538	1464	2.80
14	A	1526	1452	5.70
15	A	1523	1449	8.70
16	A	1517	1443	5.78
17	A	1510	1437	6.77
18	A	1500	1427	1.30
19	A	1471	1400	3.15
20	A	1432	1362	3.02
21	A	1421	1352	7.97
22	A	1403	1335	0.76
23	A	1376	1309	3.83
24	A	1339	1274	2.37
25	A	1313	1249	11.88
26	A	1283	1221	5.68
27	A	1259	1198	30.40
28	A	1199	1141	1.58
29	A	1186	1128	5.34
30	A	1145	1089	0.41
31	A	1110	1056	91.56
32	A	1065	1013	3.41
33	A	1035	985	14.06
34	A	985	937	7.17
35	A	936	890	1.95
36	A	931	886	2.03
37	A	837	796	4.11
38	A	770	733	5.70
39	A	500	476	6.51
40	A	446	424	1.49
41	A	391	372	2.06
42	A	281	267	4.84
43	A	265	253	42.97
44	A	249	237	60.99
45	A	236	225	4.02
46	A	224	213	9.79
47	A	120	115	3.97
48	A	77	74	4.27

Unscaled Zero Point Vibrational Energy (zpe) 36641.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34864.5 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 mPW1PW91/6-31G**

A	B	C
0.16615	0.07589	0.05672

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	1.679	-0.009
H2	-1.818	1.613	-0.346
H3	-0.789	1.914	1.062
H4	-0.300	2.512	-0.528
O5	-2.087	-0.861	-0.232
H6	-2.568	-1.582	0.182
C7	-0.799	-0.801	0.349
H8	-0.858	-0.653	1.440
H9	-0.251	-1.738	0.176
C10	-0.043	0.368	-0.268
H11	-0.022	0.192	-1.353
C12	2.298	-0.724	-0.167
H13	3.330	-0.551	0.151
H14	1.978	-1.669	0.279
H15	2.305	-0.857	-1.253
C16	1.402	0.443	0.237
H17	1.842	1.373	-0.141
H18	1.394	0.543	1.331

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0908	1.0958	1.0936	2.8638	3.7222	2.5060	2.7462	3.4634	1.5268	2.1434	3.9102	4.6807	4.3492	4.1845	2.5219	2.6455	2.7965
H2	1.0908		1.7690	1.7732	2.4905	3.3233	2.7109	3.0404	3.7359	2.1685	2.5012	4.7364	5.6059	5.0568	4.8906	3.4749	3.6732	3.7775
H3	1.0958	1.7690		1.7676	3.3249	4.0192	2.8071	2.5952	3.7965	2.1711	3.0628	4.2427	4.8860	4.5948	4.7549	2.7650	2.9433	2.5918
H4	1.0936	1.7732	1.7676		3.8280	4.7330	3.4632	3.7682	4.3083	2.1742	2.4771	4.1656	4.7978	4.8295	4.3196	2.7862	2.4568	3.1939
O5	2.8638	2.4905	3.3249	3.8280		0.9603	1.4148	2.0859	2.0756	2.3851	2.5749	4.3879	5.4392	4.1763	4.5091	3.7540	4.5202	4.0656
H6	3.7222	3.3233	4.0192	4.7330	0.9603		1.9410	2.3174	2.3222	3.2215	3.4618	4.9534	5.9871	4.5479	5.1310	4.4565	5.3176	4.6398
C7	2.5060	2.7109	2.8071	3.4632	1.4148	1.9410		1.1029	1.0991	1.5230	2.1181	3.1404	4.1406	2.9101	3.4929	2.5303	3.4551	2.7526
H8	2.7462	3.0404	2.5952	3.7682	2.0859	2.3174	1.1029		1.7739	2.1507	3.0354	3.5425	4.3830	3.2290	4.1592	2.7847	3.7272	2.5518
H9	3.4634	3.7359	3.7965	4.3083	2.0756	2.3222	1.0991	1.7739		2.1631	2.4731	2.7649	3.7726	2.2326	3.0579	2.7375	3.7629	3.0405
C10	1.5268	2.1685	2.1711	2.1742	2.3851	3.2215	1.5230	2.1507	2.1631		1.0986	2.5860	3.5214	2.9222	2.8259	1.5330	2.1399	2.1572
H11	2.1434	2.5012	3.0628	2.4771	2.5749	3.4618	2.1181	3.0354	2.4731	1.0986		2.7620	3.7479	3.1824	2.5543	2.1487	2.5167	3.0541
C12	3.9102	4.7364	4.2427	4.1656	4.3879	4.9534	3.1404	3.5425	2.7649	2.5860	2.7620		1.0932	1.0930	1.0943	1.5259	2.1459	2.1602
H13	4.6807	5.6059	4.8860	4.7978	5.4392	5.9871	4.1406	4.3830	3.7726	3.5214	3.7479	1.0932		1.7590	1.7649	2.1708	2.4495	2.5175
H14	4.3492	5.0568	4.5948	4.8295	4.1763	4.5479	2.9101	3.2290	2.2326	2.9222	3.1824	1.0930	1.7590		1.7645	2.1899	3.0739	2.5186
H15	4.1845	4.8906	4.7549	4.3196	4.5091	5.1310	3.4929	4.1592	3.0579	2.8259	2.5543	1.0943	1.7649	1.7645		2.1738	2.5341	3.0767
C16	2.5219	3.4749	2.7650	2.7862	3.7540	4.4565	2.5303	2.7847	2.7375	1.5330	2.1487	1.5259	2.1708	2.1899	2.1738		1.0960	1.0982
H17	2.6455	3.6732	2.9433	2.4568	4.5202	5.3176	3.4551	3.7272	3.7629	2.1399	2.5167	2.1459	2.4495	3.0739	2.5341	1.0960		1.7480
H18	2.7965	3.7775	2.5918	3.1939	4.0656	4.6398	2.7526	2.5518	3.0405	2.1572	3.0541	2.1602	2.5175	2.5186	3.0767	1.0982	1.7480

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.507	C1	C10	H11	108.352
C1	C10	C16	111.015	H2	C1	H3	107.996
H2	C1	H4	108.538	H2	C1	C10	110.776
H3	C1	H4	107.672	H3	C1	C10	110.679
H4	C1	C10	111.063	O5	C7	H8	111.282
O5	C7	H9	110.679	O5	C7	C10	108.496
H6	O5	C7	108.082	C7	C10	H11	106.667
C7	C10	C16	111.778	H8	C7	H9	107.327
H8	C7	C10	108.925	H9	C7	C10	110.116
C10	C16	C12	115.428	C10	C16	H17	107.810
C10	C16	H18	109.015	H11	C10	C16	108.341
C12	C16	H17	108.757	C12	C16	H18	109.741
H13	C12	H14	107.137	H13	C12	H15	107.574
H13	C12	C16	110.880	H14	C12	H15	107.541
H14	C12	C16	112.427	H15	C12	C16	111.053
H17	C16	H18	105.624

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.388
2	H	0.155
3	H	0.118
4	H	0.123
5	O	-0.559
6	H	0.320
7	C	0.026
8	H	0.098
9	H	0.104
10	C	-0.129
11	H	0.131
12	C	-0.400
13	H	0.131
14	H	0.128
15	H	0.133
16	C	-0.238
17	H	0.127
18	H	0.119

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

	x	y	z	Total
	0.383	-0.998	0.992	1.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.207	3.138	-2.493
y	3.138	-36.884	-1.561
z	-2.493	-1.561	-39.481

Traceless
	x	y	z
x	-1.024	3.138	-2.493
y	3.138	2.460	-1.561
z	-2.493	-1.561	-1.436

Polar
3z²-r²	-2.872
x²-y²	-2.323
xy	3.138
xz	-2.493
yz	-1.561

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>	214.406
(<r²>)^1/2	14.643

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

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

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, 2-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)