CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-272.930256
Energy at 298.15K	-272.943711
Nuclear repulsion energy	264.614604

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3689	22.56
2	A	3176	3043	12.13
3	A	3162	3030	19.85
4	A	3150	3019	28.66
5	A	3135	3004	79.33
6	A	3133	3002	5.72
7	A	3129	2999	4.87
8	A	3056	2929	13.24
9	A	3054	2927	50.04
10	A	3051	2924	21.13
11	A	3042	2915	17.29
12	A	2965	2841	52.54
13	A	1499	1436	7.09
14	A	1484	1422	2.60
15	A	1478	1416	10.22
16	A	1473	1412	8.25
17	A	1466	1404	3.85
18	A	1464	1403	2.94
19	A	1421	1361	10.02
20	A	1403	1344	4.73
21	A	1398	1339	7.61
22	A	1389	1331	9.91
23	A	1362	1305	5.00
24	A	1339	1283	0.49
25	A	1330	1274	20.72
26	A	1270	1217	24.88
27	A	1196	1146	9.66
28	A	1185	1136	12.16
29	A	1157	1109	4.71
30	A	1118	1071	77.84
31	A	1096	1050	14.40
32	A	986	945	5.17
33	A	970	929	6.74
34	A	958	918	6.06
35	A	927	888	0.28
36	A	911	873	6.70
37	A	796	763	1.80
38	A	529	507	3.62
39	A	464	445	7.97
40	A	411	394	1.42
41	A	367	352	4.26
42	A	360	345	2.05
43	A	286	274	13.69
44	A	278	267	86.87
45	A	243	233	0.83
46	A	228	219	0.02
47	A	214	205	0.32
48	A	79	76	1.35

Unscaled Zero Point Vibrational Energy (zpe) 36216.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34706.1 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 mPW1PW91/cc-pVDZ

A	B	C
0.14673	0.10004	0.06478

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.563	-1.146	0.066
H2	-2.534	-1.103	-0.449
H3	-1.071	-2.092	-0.191
H4	-1.762	-1.151	1.151
C5	1.651	1.051	-0.054
H6	1.314	2.019	0.341
H7	2.651	0.860	0.367
H8	1.755	1.131	-1.147
O9	1.229	-1.324	-0.139
H10	2.093	-1.437	0.272
C11	0.702	-0.082	0.308
H12	0.573	-0.101	1.411
C13	-0.689	0.045	-0.318
H14	-0.538	0.021	-1.413
C15	-1.372	1.358	0.051
H16	-1.462	1.465	1.145
H17	-0.836	2.238	-0.331
H18	-2.390	1.390	-0.363

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0999	1.0966	1.1024	3.8954	4.2860	4.6771	4.2034	2.8053	3.6737	2.5143	2.7324	1.5265	2.1452	2.5117	2.8276	3.4839	2.7027
H2	1.0999		1.7843	1.7767	4.7235	5.0176	5.6039	4.8863	3.7822	4.6950	3.4767	3.7576	2.1767	2.4858	2.7671	3.2073	3.7494	2.4992
H3	1.0966	1.7843		1.7784	4.1606	4.7826	4.7838	4.3924	2.4261	3.2650	2.7266	3.0392	2.1747	2.4989	3.4719	3.8202	4.3385	3.7281
H4	1.1024	1.7767	1.7784		4.2363	4.4900	4.9122	4.7804	3.2616	3.9643	2.8146	2.5733	2.1765	3.0728	2.7665	2.6332	3.8120	3.0240
C5	3.8954	4.7235	4.1606	4.2363		1.0985	1.1015	1.1003	2.4132	2.5474	1.5218	2.1534	2.5612	2.7743	3.0412	3.3619	2.7696	4.0678
H6	4.2860	5.0176	4.7826	4.4900	1.0985		1.7696	1.7875	3.3777	3.5429	2.1885	2.4879	2.8885	3.2392	2.7815	2.9425	2.2627	3.8227
H7	4.6771	5.6039	4.7838	4.9122	1.1015	1.7696		1.7795	2.6545	2.3653	2.1656	2.5163	3.5060	3.7468	4.0665	4.2295	3.8135	5.1217
H8	4.2034	4.8863	4.3924	4.7804	1.1003	1.7875	1.7795		2.7051	2.9528	2.1673	3.0755	2.8002	2.5611	3.3570	3.9640	2.9333	4.2271
O9	2.8053	3.7822	2.4261	3.2616	2.4132	3.3777	2.6545	2.7051		0.9636	1.4207	2.0802	2.3632	2.5598	3.7411	4.0828	4.1210	4.5297
H10	3.6737	4.6950	3.2650	3.9643	2.5474	3.5429	2.3653	2.9528	0.9636		1.9419	2.3219	3.2071	3.4475	4.4577	4.6717	4.7374	5.3386
C11	2.5143	3.4767	2.7266	2.8146	1.5218	2.1885	2.1656	2.1673	1.4207	1.9419		1.1110	1.5311	2.1233	2.5386	2.7891	2.8557	3.4905
H12	2.7324	3.7576	3.0392	2.5733	2.1534	2.4879	2.5163	3.0755	2.0802	2.3219	1.1110		2.1466	3.0372	2.7868	2.5824	3.2390	3.7630
C13	1.5265	2.1767	2.1747	2.1765	2.5612	2.8885	3.5060	2.8002	2.3632	3.2071	1.5311	2.1466		1.1050	1.5259	2.1810	2.1977	2.1696
H14	2.1452	2.4858	2.4989	3.0728	2.7743	3.2392	3.7468	2.5611	2.5598	3.4475	2.1233	3.0372	1.1050		2.1513	3.0793	2.4844	2.5317
C15	2.5117	2.7671	3.4719	2.7665	3.0412	2.7815	4.0665	3.3570	3.7411	4.4577	2.5386	2.7868	1.5259	2.1513		1.1024	1.0988	1.0997
H16	2.8276	3.2073	3.8202	2.6332	3.3619	2.9425	4.2295	3.9640	4.0828	4.6717	2.7891	2.5824	2.1810	3.0793	1.1024		1.7792	1.7727
H17	3.4839	3.7494	4.3385	3.8120	2.7696	2.2627	3.8135	2.9333	4.1210	4.7374	2.8557	3.2390	2.1977	2.4844	1.0988	1.7792		1.7708
H18	2.7027	2.4992	3.7281	3.0240	4.0678	3.8227	5.1217	4.2271	4.5297	5.3386	3.4905	3.7630	2.1696	2.5317	1.0997	1.7727	1.7708

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	110.631	C1	C13	H14	108.145
C1	C13	C15	110.745	H2	C1	H3	108.651
H2	C1	H4	107.555	H2	C1	C13	110.898
H3	C1	H4	107.942	H3	C1	C13	110.941
H4	C1	C13	110.732	C5	C11	O9	110.141
C5	C11	H12	108.749	C5	C11	C13	114.054
H6	C5	H7	107.094	H6	C5	H8	108.769
H6	C5	C11	112.268	H7	C5	H8	107.842
H7	C5	C11	110.255	H8	C5	C11	110.456
O9	C11	H12	109.899	O9	C11	C13	106.311
H10	O9	C11	107.519	C11	C13	H14	106.183
C11	C13	C15	112.282	H12	C11	C13	107.608
C13	C15	H16	111.133	C13	C15	H17	112.701
C13	C15	H18	110.393	H14	C13	C15	108.649
H16	C15	H17	107.854	H16	C15	H18	107.220
H17	C15	H18	107.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	H	0.032
3	H	0.052
4	H	0.029
5	C	-0.036
6	H	0.042
7	H	0.027
8	H	0.046
9	O	-0.268
10	H	0.140
11	C	0.037
12	H	0.006
13	C	-0.178
14	H	0.023
15	C	-0.041
16	H	0.036
17	H	0.040
18	H	0.039

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

	x	y	z	Total
	0.853	0.814	0.776	1.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.161	-1.019	1.911
y	-1.019	-41.283	-1.192
z	1.911	-1.192	-39.522

Traceless
	x	y	z
x	4.241	-1.019	1.911
y	-1.019	-3.441	-1.192
z	1.911	-1.192	-0.800

Polar
3z²-r²	-1.600
x²-y²	5.121
xy	-1.019
xz	1.911
yz	-1.192

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>	194.577
(<r²>)^1/2	13.949

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

using model chemistry: mPW1PW91/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 (2-Butanol, 3-methyl-)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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