CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-272.627258
Energy at 298.15K	-272.640399
Nuclear repulsion energy	257.064470

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3690	15.06
2	A	3076	3044	14.63
3	A	3055	3024	36.73
4	A	3049	3018	33.17
5	A	3040	3009	28.72
6	A	2992	2961	18.52
7	A	2976	2945	31.55
8	A	2969	2938	39.60
9	A	2954	2924	40.70
10	A	2944	2914	3.70
11	A	2920	2890	50.79
12	A	2874	2845	52.16
13	A	1466	1451	2.39
14	A	1460	1445	5.04
15	A	1456	1441	5.10
16	A	1451	1436	4.81
17	A	1443	1428	5.83
18	A	1432	1417	1.12
19	A	1407	1392	4.69
20	A	1361	1346	2.30
21	A	1348	1334	5.68
22	A	1337	1324	1.21
23	A	1313	1300	3.70
24	A	1280	1267	3.28
25	A	1259	1246	12.53
26	A	1227	1214	6.23
27	A	1210	1198	15.15
28	A	1151	1139	1.14
29	A	1135	1123	2.81
30	A	1100	1089	0.83
31	A	1048	1037	72.15
32	A	1026	1015	9.32
33	A	992	982	19.24
34	A	945	935	5.54
35	A	897	888	1.76
36	A	894	885	1.92
37	A	806	798	3.93
38	A	742	734	4.91
39	A	480	475	5.65
40	A	430	426	1.37
41	A	373	369	1.56
42	A	269	266	4.55
43	A	254	252	11.20
44	A	238	236	59.58
45	A	226	224	1.33
46	A	212	210	18.81
47	A	115	113	3.60
48	A	77	77	3.74

Unscaled Zero Point Vibrational Energy (zpe) 35218.3 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 34855.5 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 PBEPBE/6-31G(2df,p)

A	B	C
0.16391	0.07483	0.05608

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	1.691	-0.017
H2	-1.828	1.618	-0.341
H3	-0.772	1.948	1.058
H4	-0.300	2.521	-0.562
O5	-2.099	-0.866	-0.247
H6	-2.586	-1.585	0.185
C7	-0.812	-0.798	0.367
H8	-0.894	-0.625	1.464
H9	-0.256	-1.748	0.224
C10	-0.042	0.367	-0.263
H11	-0.018	0.178	-1.354
C12	2.313	-0.728	-0.179
H13	3.350	-0.567	0.156
H14	1.981	-1.691	0.241
H15	2.329	-0.834	-1.277
C16	1.410	0.436	0.249
H17	1.852	1.383	-0.113
H18	1.400	0.517	1.353

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0998	1.1049	1.1023	2.8869	3.7466	2.5190	2.7520	3.4867	1.5354	2.1582	3.9292	4.7097	4.3738	4.1981	2.5375	2.6506	2.8292
H2	1.0998		1.7831	1.7888	2.5000	3.3324	2.7142	3.0265	3.7567	2.1816	2.5250	4.7614	5.6418	5.0791	4.9157	3.4967	3.6939	3.8075
H3	1.1049	1.7831		1.7814	3.3735	4.0657	2.8315	2.6078	3.8230	2.1849	3.0849	4.2664	4.9120	4.6357	4.7751	2.7748	2.9278	2.6171
H4	1.1023	1.7888	1.7814		3.8483	4.7584	3.4846	3.7891	4.3407	2.1900	2.4899	4.1868	4.8346	4.8575	4.3219	2.8157	2.4752	3.2514
O5	2.8869	2.5000	3.3735	3.8483		0.9698	1.4274	2.1067	2.0967	2.3986	2.5779	4.4144	5.4724	4.1916	4.5463	3.7758	4.5478	4.0885
H6	3.7466	3.3324	4.0657	4.7584	0.9698		1.9490	2.3280	2.3363	3.2379	3.4743	4.9865	6.0233	4.5692	5.1827	4.4788	5.3468	4.6551
C7	2.5190	2.7142	2.8315	3.4846	1.4274	1.9490		1.1135	1.1098	1.5322	2.1319	3.1731	4.1745	2.9358	3.5457	2.5451	3.4760	2.7560
H8	2.7520	3.0265	2.6078	3.7891	2.1067	2.3280	1.1135		1.7901	2.1662	3.0583	3.6045	4.4419	3.3015	4.2361	2.8131	3.7494	2.5650
H9	3.4867	3.7567	3.8230	4.3407	2.0967	2.3363	1.1098	1.7901		2.1804	2.5005	2.7928	3.7953	2.2381	3.1256	2.7470	3.7886	3.0242
C10	1.5354	2.1816	2.1849	2.1900	2.3986	3.2379	1.5322	2.1662	2.1804		1.1079	2.5980	3.5430	2.9300	2.8446	1.5410	2.1537	2.1706
H11	2.1582	2.5250	3.0849	2.4899	2.5779	3.4743	2.1319	3.0583	2.5005	1.1079		2.7626	3.7651	3.1678	2.5566	2.1622	2.5468	3.0746
C12	3.9292	4.7614	4.2664	4.1868	4.4144	4.9865	3.1731	3.6045	2.7928	2.5980	2.7626		1.1020	1.1020	1.1033	1.5340	2.1614	2.1752
H13	4.7097	5.6418	4.9120	4.8346	5.4724	6.0233	4.1745	4.4419	3.7953	3.5430	3.7651	1.1020		1.7738	1.7794	2.1861	2.4735	2.5327
H14	4.3738	5.0791	4.6357	4.8575	4.1916	4.5692	2.9358	3.3015	2.2381	2.9300	3.1678	1.1020	1.7738		1.7781	2.2031	3.0972	2.5402
H15	4.1981	4.9157	4.7751	4.3219	4.5463	5.1827	3.5457	4.2361	3.1256	2.8446	2.5566	1.1033	1.7794	1.7781		2.1877	2.5486	3.0995
C16	2.5375	3.4967	2.7748	2.8157	3.7758	4.4788	2.5451	2.8131	2.7470	1.5410	2.1622	1.5340	2.1861	2.2031	2.1877		1.1051	1.1074
H17	2.6506	3.6939	2.9278	2.4752	4.5478	5.3468	3.4760	3.7494	3.7886	2.1537	2.5468	2.1614	2.4735	3.0972	2.5486	1.1051		1.7617
H18	2.8292	3.8075	2.6171	3.2514	4.0885	4.6551	2.7560	2.5650	3.0242	2.1706	3.0746	2.1752	2.5327	2.5402	3.0995	1.1074	1.7617

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	110.400	C1	C10	H11	108.382
C1	C10	C16	111.145	H2	C1	H3	107.949
H2	C1	H4	108.645	H2	C1	C10	110.671
H3	C1	H4	107.627	H3	C1	C10	110.635
H4	C1	C10	111.195	O5	C7	H8	111.419
O5	C7	H9	110.837	O5	C7	C10	108.224
H6	O5	C7	107.239	C7	C10	H11	106.594
C7	C10	C16	111.819	H8	C7	H9	107.247
H8	C7	C10	108.891	H9	C7	C10	110.211
C10	C16	C12	115.319	C10	C16	H17	107.825
C10	C16	H18	108.987	H11	C10	C16	108.312
C12	C16	H17	108.883	C12	C16	H18	109.817
H13	C12	H14	107.177	H13	C12	H15	107.579
H13	C12	C16	110.993	H14	C12	H15	107.465
H14	C12	C16	112.358	H15	C12	C16	111.040
H17	C16	H18	105.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.426
2	H	0.141
3	H	0.115
4	H	0.117
5	O	-0.396
6	H	0.284
7	C	-0.107
8	H	0.088
9	H	0.092
10	C	0.033
11	H	0.090
12	C	-0.422
13	H	0.124
14	H	0.128
15	H	0.127
16	C	-0.197
17	H	0.107
18	H	0.102

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

	x	y	z	Total
	0.279	-0.873	0.887	1.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.238	3.005	-2.290
y	3.005	-37.458	-1.463
z	-2.290	-1.463	-39.591

Traceless
	x	y	z
x	-0.714	3.005	-2.290
y	3.005	1.957	-1.463
z	-2.290	-1.463	-1.243

Polar
3z²-r²	-2.486
x²-y²	-1.780
xy	3.005
xz	-2.290
yz	-1.463

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

	x	y	z
x	10.239	-0.045	-0.052
y	-0.045	9.296	-0.102
z	-0.052	-0.102	8.081

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

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