CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-272.982915
Energy at 298.15K	-272.996213
Nuclear repulsion energy	258.679205

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3718	31.46
2	A	3127	3007	16.90
3	A	3108	2989	44.10
4	A	3101	2982	38.49
5	A	3093	2974	34.47
6	A	3053	2936	17.82
7	A	3035	2919	52.83
8	A	3030	2914	68.38
9	A	3024	2908	11.27
10	A	3016	2900	21.19
11	A	3007	2892	10.63
12	A	2966	2852	47.37
13	A	1513	1455	2.44
14	A	1503	1445	6.88
15	A	1499	1442	7.90
16	A	1494	1437	5.87
17	A	1488	1431	6.97
18	A	1478	1422	1.42
19	A	1448	1392	3.21
20	A	1408	1354	3.80
21	A	1399	1345	7.13
22	A	1385	1332	0.45
23	A	1359	1307	3.21
24	A	1325	1274	1.18
25	A	1298	1248	11.29
26	A	1267	1219	3.75
27	A	1245	1197	24.31
28	A	1185	1139	1.59
29	A	1170	1125	3.51
30	A	1127	1084	1.92
31	A	1078	1036	87.59
32	A	1049	1009	4.40
33	A	1023	984	18.18
34	A	975	937	5.84
35	A	925	890	1.21
36	A	916	881	1.50
37	A	828	796	4.04
38	A	763	733	5.31
39	A	492	473	6.45
40	A	442	425	1.42
41	A	383	368	1.28
42	A	272	261	4.13
43	A	260	250	8.42
44	A	232	223	65.02
45	A	225	216	1.44
46	A	215	207	25.94
47	A	114	110	4.58
48	A	78	75	4.25

Unscaled Zero Point Vibrational Energy (zpe) 36141.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 34753.9 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 B3PW91/cc-pVTZ

A	B	C
0.16449	0.07586	0.05669

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.756	1.695	-0.022
H2	-1.792	1.647	-0.355
H3	-0.755	1.950	1.043
H4	-0.259	2.507	-0.557
O5	-2.090	-0.869	-0.248
H6	-2.580	-1.582	0.164
C7	-0.816	-0.779	0.373
H8	-0.920	-0.592	1.453
H9	-0.267	-1.720	0.250
C10	-0.042	0.368	-0.258
H11	-0.019	0.176	-1.338
C12	2.292	-0.737	-0.181
H13	3.320	-0.583	0.152
H14	1.961	-1.692	0.231
H15	2.309	-0.835	-1.269
C16	1.402	0.423	0.250
H17	1.846	1.357	-0.106
H18	1.393	0.498	1.344

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0895	1.0943	1.0920	2.8993	3.7559	2.5064	2.7260	3.4605	1.5255	2.1411	3.9028	4.6728	4.3494	4.1660	2.5195	2.6248	2.8139
H2	1.0895		1.7665	1.7690	2.5359	3.3647	2.7147	3.0067	3.7453	2.1696	2.5049	4.7324	5.6006	5.0573	4.8806	3.4734	3.6578	3.7886
H3	1.0943	1.7665		1.7649	3.3759	4.0724	2.8108	2.5802	3.7861	2.1689	3.0588	4.2428	4.8800	4.6150	4.7425	2.7589	2.9038	2.6105
H4	1.0920	1.7690	1.7649		3.8528	4.7573	3.4606	3.7523	4.3033	2.1711	2.4704	4.1448	4.7819	4.8150	4.2754	2.7851	2.4411	3.2226
O5	2.8993	2.5359	3.3759	3.8528		0.9590	1.4203	2.0829	2.0725	2.3920	2.5624	4.3846	5.4326	4.1611	4.5162	3.7559	4.5237	4.0663
H6	3.7559	3.3647	4.0724	4.7573	0.9590		1.9497	2.3233	2.3189	3.2284	3.4505	4.9571	5.9847	4.5427	5.1497	4.4589	5.3200	4.6376
C7	2.5064	2.7147	2.8108	3.4606	1.4203	1.9497		1.1002	1.0961	1.5209	2.1155	3.1575	4.1470	2.9265	3.5311	2.5253	3.4464	2.7300
H8	2.7260	3.0067	2.5802	3.7523	2.0829	2.3233	1.1002		1.7733	2.1491	3.0311	3.6064	4.4352	3.3169	4.2302	2.8044	3.7249	2.5593
H9	3.4605	3.7453	3.7861	4.3033	2.0725	2.3189	1.0961	1.7733		2.1602	2.4850	2.7749	3.7645	2.2280	3.1188	2.7154	3.7492	2.9781
C10	1.5255	2.1696	2.1689	2.1711	2.3920	3.2284	1.5209	2.1491	2.1602		1.0966	2.5841	3.5186	2.9146	2.8284	1.5319	2.1371	2.1554
H11	2.1411	2.5049	3.0588	2.4704	2.5624	3.4505	2.1155	3.0311	2.4850	1.0966		2.7413	3.7348	3.1416	2.5396	2.1450	2.5282	3.0480
C12	3.9028	4.7324	4.2428	4.1448	4.3846	4.9571	3.1575	3.6064	2.7749	2.5841	2.7413		1.0918	1.0913	1.0928	1.5243	2.1426	2.1579
H13	4.6728	5.6006	4.8800	4.7819	5.4326	5.9847	4.1470	4.4352	3.7645	3.5186	3.7348	1.0918		1.7565	1.7624	2.1684	2.4503	2.5100
H14	4.3494	5.0573	4.6150	4.8150	4.1611	4.5427	2.9265	3.3169	2.2280	2.9146	3.1416	1.0913	1.7565		1.7620	2.1874	3.0698	2.5210
H15	4.1660	4.8806	4.7425	4.2754	4.5162	5.1497	3.5311	4.2302	3.1188	2.8284	2.5396	1.0928	1.7624	1.7620		2.1711	2.5249	3.0729
C16	2.5195	3.4734	2.7589	2.7851	3.7559	4.4589	2.5253	2.8044	2.7154	1.5319	2.1450	1.5243	2.1684	2.1874	2.1711		1.0941	1.0964
H17	2.6248	3.6578	2.9038	2.4411	4.5237	5.3200	3.4464	3.7249	3.7492	2.1371	2.5282	2.1426	2.4503	3.0698	2.5249	1.0941		1.7448
H18	2.8139	3.7886	2.6105	3.2226	4.0663	4.6376	2.7300	2.5593	2.9781	2.1554	3.0480	2.1579	2.5100	2.5210	3.0729	1.0964	1.7448

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	110.721	C1	C10	H11	108.369
C1	C10	C16	110.986	H2	C1	H3	107.976
H2	C1	H4	108.365	H2	C1	C10	111.032
H3	C1	H4	107.657	H3	C1	C10	110.685
H4	C1	C10	110.998	O5	C7	H8	110.820
O5	C7	H9	110.226	O5	C7	C10	108.784
H6	O5	C7	108.497	C7	C10	H11	106.719
C7	C10	C16	111.625	H8	C7	H9	107.687
H8	C7	C10	109.101	H9	C7	C10	110.214
C10	C16	C12	115.449	C10	C16	H17	107.776
C10	C16	H18	109.056	H11	C10	C16	108.241
C12	C16	H17	108.713	C12	C16	H18	109.775
H13	C12	H14	107.145	H13	C12	H15	107.554
H13	C12	C16	110.878	H14	C12	H15	107.556
H14	C12	C16	112.442	H15	C12	C16	111.037
H17	C16	H18	105.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.288
2	H	0.104
3	H	0.077
4	H	0.086
5	O	-0.331
6	H	0.189
7	C	0.033
8	H	0.047
9	H	0.061
10	C	-0.042
11	H	0.078
12	C	-0.287
13	H	0.094
14	H	0.085
15	H	0.090
16	C	-0.160
17	H	0.086
18	H	0.078

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

	x	y	z	Total
	0.412	-0.910	0.980	1.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.957	3.069	-2.490
y	3.069	-37.761	-1.594
z	-2.490	-1.594	-39.976

Traceless
	x	y	z
x	-1.088	3.069	-2.490
y	3.069	2.206	-1.594
z	-2.490	-1.594	-1.118

Polar
3z²-r²	-2.235
x²-y²	-2.196
xy	3.069
xz	-2.490
yz	-1.594

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>	215.188
(<r²>)^1/2	14.669

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

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