CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-272.973603
Energy at 298.15K	-272.987076
HF Energy	-272.973603
Nuclear repulsion energy	258.847593

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3938	3767	36.01
2	A	3149	3012	17.89
3	A	3128	2992	51.11
4	A	3120	2985	43.68
5	A	3108	2973	45.03
6	A	3077	2943	19.38
7	A	3051	2919	102.43
8	A	3047	2915	20.61
9	A	3039	2906	16.87
10	A	3034	2902	20.19
11	A	3031	2899	16.67
12	A	2976	2847	53.19
13	A	1532	1466	2.75
14	A	1520	1454	7.73
15	A	1509	1443	8.70
16	A	1506	1440	9.75
17	A	1502	1437	5.16
18	A	1495	1430	2.01
19	A	1474	1409	2.19
20	A	1426	1364	1.86
21	A	1419	1357	12.91
22	A	1404	1343	0.18
23	A	1374	1315	3.65
24	A	1344	1286	0.93
25	A	1312	1255	12.16
26	A	1297	1241	12.70
27	A	1263	1208	23.65
28	A	1197	1145	2.37
29	A	1185	1133	5.23
30	A	1143	1093	0.72
31	A	1102	1054	91.32
32	A	1058	1012	2.51
33	A	1037	992	14.54
34	A	986	943	5.37
35	A	944	903	1.74
36	A	929	889	1.09
37	A	839	802	3.55
38	A	779	745	5.73
39	A	505	483	6.95
40	A	451	432	1.32
41	A	400	382	1.99
42	A	293	281	3.52
43	A	265	253	47.16
44	A	247	236	9.10
45	A	243	232	59.99
46	A	214	204	0.30
47	A	123	118	2.36
48	A	87	83	5.52

Unscaled Zero Point Vibrational Energy (zpe) 36548.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34958.9 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 wB97X-D/6-311G**

A	B	C
0.16529	0.07638	0.05680

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	1.688	-0.008
H2	-1.809	1.632	-0.354
H3	-0.789	1.911	1.066
H4	-0.283	2.520	-0.516
O5	-2.092	-0.865	-0.231
H6	-2.562	-1.592	0.177
C7	-0.798	-0.798	0.351
H8	-0.867	-0.646	1.440
H9	-0.262	-1.738	0.174
C10	-0.043	0.372	-0.270
H11	-0.022	0.195	-1.353
C12	2.293	-0.736	-0.164
H13	3.329	-0.563	0.138
H14	1.972	-1.670	0.303
H15	2.282	-0.884	-1.248
C16	1.406	0.445	0.232
H17	1.852	1.365	-0.159
H18	1.401	0.555	1.325

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0902	1.0961	1.0936	2.8807	3.7388	2.5116	2.7478	3.4698	1.5293	2.1465	3.9148	4.6851	4.3505	4.1846	2.5238	2.6530	2.7929
H2	1.0902		1.7699	1.7738	2.5161	3.3526	2.7245	3.0485	3.7460	2.1711	2.5012	4.7405	5.6093	5.0624	4.8854	3.4773	3.6760	3.7789
H3	1.0961	1.7699		1.7693	3.3295	4.0253	2.8014	2.5852	3.7936	2.1697	3.0627	4.2450	4.8934	4.5856	4.7537	2.7686	2.9623	2.5889
H4	1.0936	1.7738	1.7693		3.8493	4.7526	3.4681	3.7675	4.3145	2.1755	2.4846	4.1668	4.7939	4.8282	4.3247	2.7786	2.4532	3.1756
O5	2.8807	2.5161	3.3295	3.8493		0.9568	1.4206	2.0837	2.0680	2.3941	2.5820	4.3876	5.4423	4.1768	4.4904	3.7639	4.5315	4.0789
H6	3.7388	3.3526	4.0253	4.7526	0.9568		1.9428	2.3164	2.3055	3.2256	3.4621	4.9424	5.9812	4.5366	5.0988	4.4610	5.3239	4.6514
C7	2.5116	2.7245	2.8014	3.4681	1.4206	1.9428		1.1017	1.0972	1.5246	2.1193	3.1344	4.1395	2.9040	3.4712	2.5329	3.4585	2.7591
H8	2.7478	3.0485	2.5852	3.7675	2.0837	2.3164	1.1017		1.7786	2.1539	3.0367	3.5453	4.3949	3.2251	4.1472	2.7958	3.7413	2.5691
H9	3.4698	3.7460	3.7936	4.3145	2.0680	2.3055	1.0972	1.7786		2.1679	2.4755	2.7654	3.7788	2.2381	3.0367	2.7480	3.7699	3.0575
C10	1.5293	2.1711	2.1697	2.1755	2.3941	3.2256	1.5246	2.1539	2.1679		1.0976	2.5878	3.5232	2.9252	2.8178	1.5351	2.1421	2.1584
H11	2.1465	2.5012	3.0627	2.4846	2.5820	3.4621	2.1193	3.0367	2.4755	1.0976		2.7642	3.7454	3.1929	2.5464	2.1479	2.5109	3.0530
C12	3.9148	4.7405	4.2450	4.1668	4.3876	4.9424	3.1344	3.5453	2.7654	2.5878	2.7642		1.0929	1.0926	1.0942	1.5288	2.1470	2.1628
H13	4.6851	5.6093	4.8934	4.7939	5.4423	5.9812	4.1395	4.3949	3.7788	3.5232	3.7454	1.0929		1.7596	1.7664	2.1733	2.4473	2.5254
H14	4.3505	5.0624	4.5856	4.8282	4.1768	4.5366	2.9040	3.2251	2.2381	2.9252	3.1929	1.0926	1.7596		1.7659	2.1900	3.0726	2.5140
H15	4.1846	4.8854	4.7537	4.3247	4.4904	5.0988	3.4712	4.1472	3.0367	2.8178	2.5464	1.0942	1.7664	1.7659		2.1733	2.5357	3.0764
C16	2.5238	3.4773	2.7686	2.7786	3.7639	4.4610	2.5329	2.7958	2.7480	1.5351	2.1479	1.5288	2.1733	2.1900	2.1733		1.0953	1.0978
H17	2.6530	3.6760	2.9623	2.4532	4.5315	5.3239	3.4585	3.7413	3.7699	2.1421	2.5109	2.1470	2.4473	3.0726	2.5357	1.0953		1.7497
H18	2.7929	3.7789	2.5889	3.1756	4.0789	4.6514	2.7591	2.5691	3.0575	2.1584	3.0530	2.1628	2.5254	2.5140	3.0764	1.0978	1.7497

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	110.654	C1	C10	H11	108.479
C1	C10	C16	110.886	H2	C1	H3	108.101
H2	C1	H4	108.628	H2	C1	C10	110.842
H3	C1	H4	107.802	H3	C1	C10	110.380
H4	C1	C10	110.983	O5	C7	H8	110.764
O5	C7	H9	109.771	O5	C7	C10	108.700
H6	O5	C7	108.017	C7	C10	H11	106.705
C7	C10	C16	111.752	H8	C7	H9	107.970
H8	C7	C10	109.132	H9	C7	C10	110.502
C10	C16	C12	115.256	C10	C16	H17	107.878
C10	C16	H18	108.991	H11	C10	C16	108.190
C12	C16	H17	108.680	C12	C16	H18	109.765
H13	C12	H14	107.247	H13	C12	H15	107.736
H13	C12	C16	110.890	H14	C12	H15	107.709
H14	C12	C16	112.253	H15	C12	C16	110.807
H17	C16	H18	105.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.298
2	H	0.139
3	H	0.101
4	H	0.112
5	O	-0.408
6	H	0.244
7	C	0.012
8	H	0.092
9	H	0.104
10	C	-0.248
11	H	0.129
12	C	-0.318
13	H	0.120
14	H	0.110
15	H	0.115
16	C	-0.243
17	H	0.122
18	H	0.112

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

	x	y	z	Total
	0.434	-1.049	0.997	1.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.108	3.218	-2.531
y	3.218	-37.527	-1.628
z	-2.531	-1.628	-40.074

Traceless
	x	y	z
x	-1.308	3.218	-2.531
y	3.218	2.564	-1.628
z	-2.531	-1.628	-1.257

Polar
3z²-r²	-2.514
x²-y²	-2.581
xy	3.218
xz	-2.531
yz	-1.628

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

	x	y	z
x	10.030	-0.111	-0.037
y	-0.111	9.338	-0.100
z	-0.037	-0.100	8.269

<r²> (average value of r²) Å²

<r²>	214.411
(<r²>)^1/2	14.643

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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