CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-271.401616
Energy at 298.15K	-271.415076
Nuclear repulsion energy	263.322371

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3384	0.57
2	A	3173	3044	7.82
3	A	3153	3025	20.45
4	A	3132	3005	31.20
5	A	3122	2996	74.21
6	A	3120	2993	7.86
7	A	3113	2987	4.46
8	A	3066	2942	22.21
9	A	3053	2929	12.81
10	A	3050	2926	30.10
11	A	3047	2924	12.93
12	A	2983	2862	43.13
13	A	1577	1513	12.31
14	A	1569	1505	4.89
15	A	1557	1493	17.37
16	A	1553	1490	8.69
17	A	1549	1486	0.49
18	A	1545	1482	5.53
19	A	1464	1404	7.71
20	A	1447	1388	25.63
21	A	1441	1383	21.19
22	A	1425	1367	0.48
23	A	1387	1331	2.69
24	A	1373	1318	7.57
25	A	1362	1306	2.27
26	A	1292	1240	23.42
27	A	1220	1170	6.77
28	A	1193	1145	15.17
29	A	1159	1112	2.99
30	A	1107	1062	59.02
31	A	1072	1029	24.28
32	A	1026	984	12.45
33	A	990	950	1.60
34	A	968	929	0.67
35	A	952	914	22.01
36	A	895	858	8.50
37	A	796	764	3.13
38	A	514	493	3.55
39	A	463	444	7.93
40	A	404	387	0.88
41	A	365	350	4.79
42	A	362	348	8.44
43	A	287	276	11.33
44	A	276	264	116.65
45	A	245	235	0.52
46	A	227	218	0.03
47	A	223	214	0.46
48	A	84	81	1.58

Unscaled Zero Point Vibrational Energy (zpe) 36452.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34972.4 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 B3PW91/3-21G*

A	B	C
0.14423	0.09988	0.06438

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-1.180	0.041
H2	-2.483	-1.176	-0.499
H3	-0.970	-2.087	-0.202
H4	-1.741	-1.174	1.119
C5	1.650	1.080	-0.085
H6	1.276	2.061	0.222
H7	2.635	0.937	0.379
H8	1.774	1.062	-1.173
O9	1.236	-1.334	-0.112
H10	2.117	-1.452	0.328
C11	0.696	-0.046	0.329
H12	0.552	-0.030	1.424
C13	-0.687	0.053	-0.334
H14	-0.518	0.051	-1.420
C15	-1.414	1.343	0.077
H16	-1.522	1.385	1.169
H17	-0.883	2.241	-0.257
H18	-2.419	1.363	-0.362

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0966	1.0922	1.0988	3.9017	4.2896	4.6830	4.1720	2.7723	3.6664	2.5131	2.7502	1.5391	2.1611	2.5257	2.8022	3.4944	2.7245
H2	1.0966		1.7904	1.7798	4.7264	5.0126	5.6062	4.8562	3.7417	4.6813	3.4736	3.7712	2.1826	2.4926	2.7963	3.2042	3.7812	2.5437
H3	1.0922	1.7904		1.7810	4.1121	4.7364	4.7416	4.2887	2.3330	3.1960	2.6878	3.0321	2.1628	2.5022	3.4698	3.7734	4.3298	3.7455
H4	1.0988	1.7798	1.7810		4.2460	4.5135	4.9150	4.7550	3.2251	3.9481	2.7992	2.5810	2.1744	3.0729	2.7434	2.5687	3.7805	3.0144
C5	3.9017	4.7264	4.1121	4.2460		1.0944	1.0984	1.0956	2.4486	2.6068	1.5326	2.1709	2.5643	2.7464	3.0796	3.4242	2.7918	4.0882
H6	4.2896	5.0126	4.7364	4.5135	1.0944		1.7713	1.7875	3.4112	3.6136	2.1880	2.5177	2.8624	3.1555	2.7878	3.0297	2.2184	3.8051
H7	4.6830	5.6062	4.7416	4.9150	1.0984	1.7713		1.7795	2.7118	2.4445	2.1749	2.5232	3.5107	3.7372	4.0809	4.2551	3.8058	5.1261
H8	4.1720	4.8562	4.2887	4.7550	1.0956	1.7875	1.7795		2.6747	2.9474	2.1556	3.0709	2.7888	2.5175	3.4362	4.0565	3.0483	4.2817
O9	2.7723	3.7417	2.3330	3.2251	2.4486	3.4112	2.7118	2.6747		0.9917	1.4640	2.1273	2.3803	2.5894	3.7708	4.0783	4.1579	4.5486
H10	3.6664	4.6813	3.1960	3.9481	2.6068	3.6136	2.4445	2.9474	0.9917		1.9988	2.3817	3.2496	3.5009	4.5098	4.6895	4.7934	5.3825
C11	2.5131	3.4736	2.6878	2.7992	1.5326	2.1880	2.1749	2.1556	1.4640	1.9988		1.1044	1.5363	2.1314	2.5384	2.7695	2.8402	3.4877
H12	2.7502	3.7712	3.0321	2.5810	2.1709	2.5177	2.5232	3.0709	2.1273	2.3817	1.1044		2.1519	3.0399	2.7500	2.5229	3.1686	3.7355
C13	1.5391	2.1826	2.1628	2.1744	2.5643	2.8624	3.5107	2.7888	2.3803	3.2496	1.5363	2.1519		1.0992	1.5370	2.1753	2.1987	2.1723
H14	2.1611	2.4926	2.5022	3.0729	2.7464	3.1555	3.7372	2.5175	2.5894	3.5009	2.1314	3.0399	1.0992		2.1710	3.0810	2.5070	2.5408
C15	2.5257	2.7963	3.4698	2.7434	3.0796	2.7878	4.0809	3.4362	3.7708	4.5098	2.5384	2.7500	1.5370	2.1710		1.0984	1.0958	1.0967
H16	2.8022	3.2042	3.7734	2.5687	3.4242	3.0297	4.2551	4.0565	4.0783	4.6895	2.7695	2.5229	2.1753	3.0810	1.0984		1.7818	1.7748
H17	3.4944	3.7812	4.3298	3.7805	2.7918	2.2184	3.8058	3.0483	4.1579	4.7934	2.8402	3.1686	2.1987	2.5070	1.0958	1.7818		1.7726
H18	2.7245	2.5437	3.7455	3.0144	4.0882	3.8051	5.1261	4.2817	4.5486	5.3825	3.4877	3.7355	2.1723	2.5408	1.0967	1.7748	1.7726

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	109.603	C1	C13	H14	108.847
C1	C13	C15	110.384	H2	C1	H3	109.766
H2	C1	H4	108.323	H2	C1	C13	110.681
H3	C1	H4	108.749	H3	C1	C13	109.384
H4	C1	C13	109.906	C5	C11	O9	109.576
C5	C11	H12	109.753	C5	C11	C13	113.357
H6	C5	H7	107.755	H6	C5	H8	109.410
H6	C5	C11	111.711	H7	C5	H8	108.402
H7	C5	C11	110.419	H8	C5	C11	109.077
O9	C11	H12	111.064	O9	C11	C13	104.977
H10	O9	C11	107.405	C11	C13	H14	106.773
C11	C13	C15	111.372	H12	C11	C13	108.040
C13	C15	H16	110.144	C13	C15	H17	112.168
C13	C15	H18	110.014	H14	C13	C15	109.767
H16	C15	H17	108.595	H16	C15	H18	107.898
H17	C15	H18	107.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.589
2	H	0.197
3	H	0.239
4	H	0.193
5	C	-0.629
6	H	0.212
7	H	0.197
8	H	0.224
9	O	-0.560
10	H	0.345
11	C	0.023
12	H	0.189
13	C	-0.286
14	H	0.223
15	C	-0.600
16	H	0.202
17	H	0.207
18	H	0.213

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

	x	y	z	Total
	0.991	0.961	0.931	1.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.576	-1.018	2.080
y	-1.018	-41.296	-1.387
z	2.080	-1.387	-39.265

Traceless
	x	y	z
x	4.705	-1.018	2.080
y	-1.018	-3.875	-1.387
z	2.080	-1.387	-0.829

Polar
3z²-r²	-1.659
x²-y²	5.720
xy	-1.018
xz	2.080
yz	-1.387

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>	195.366
(<r²>)^1/2	13.977

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: B3PW91/3-21G*

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 (2-Butanol, 3-methyl-)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)