CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-272.803582
Energy at 298.15K	-272.816799
HF Energy	-272.803582
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3606	7.54
2	A	3095	3034	23.08
3	A	3068	3008	59.61
4	A	3058	2998	52.07
5	A	3050	2990	44.83
6	A	3007	2948	25.61
7	A	2990	2931	49.57
8	A	2985	2927	62.42
9	A	2973	2914	43.83
10	A	2963	2905	5.81
11	A	2950	2892	55.29
12	A	2901	2844	61.72
13	A	1520	1490	2.26
14	A	1515	1485	5.19
15	A	1509	1480	7.90
16	A	1504	1475	3.37
17	A	1497	1468	5.90
18	A	1487	1458	1.01
19	A	1448	1420	4.55
20	A	1413	1386	2.27
21	A	1402	1375	2.94
22	A	1380	1353	1.96
23	A	1354	1327	3.89
24	A	1322	1296	4.02
25	A	1295	1270	11.18
26	A	1262	1237	7.47
27	A	1242	1218	25.56
28	A	1173	1150	0.58
29	A	1161	1138	4.42
30	A	1112	1091	2.88
31	A	1045	1024	71.53
32	A	1029	1009	1.80
33	A	1013	993	32.73
34	A	971	952	5.18
35	A	922	904	1.54
36	A	903	885	1.26
37	A	816	800	3.71
38	A	757	742	5.72
39	A	488	478	6.47
40	A	440	431	1.65
41	A	387	380	2.04
42	A	279	273	3.88
43	A	263	258	48.84
44	A	245	240	38.40
45	A	237	232	20.02
46	A	219	214	4.80
47	A	113	111	3.77
48	A	63	62	3.99

Unscaled Zero Point Vibrational Energy (zpe) 35749.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35048.5 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 B97D3/6-31G*

A	B	C
0.16304	0.07502	0.05594

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	1.698	-0.008
H2	-1.818	1.645	-0.356
H3	-0.791	1.924	1.071
H4	-0.279	2.533	-0.520
O5	-2.107	-0.868	-0.234
H6	-2.575	-1.606	0.191
C7	-0.802	-0.803	0.352
H8	-0.862	-0.650	1.450
H9	-0.253	-1.746	0.178
C10	-0.044	0.374	-0.272
H11	-0.021	0.198	-1.362
C12	2.306	-0.738	-0.167
H13	3.349	-0.562	0.138
H14	1.984	-1.681	0.297
H15	2.296	-0.883	-1.258
C16	1.412	0.444	0.237
H17	1.859	1.375	-0.149
H18	1.404	0.547	1.336

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0968	1.1023	1.1003	2.8979	3.7659	2.5262	2.7650	3.4889	1.5372	2.1581	3.9341	4.7081	4.3756	4.2052	2.5362	2.6610	2.8099
H2	1.0968		1.7798	1.7845	2.5327	3.3832	2.7433	3.0729	3.7732	2.1842	2.5170	4.7670	5.6399	5.0939	4.9127	3.4966	3.6921	3.8011
H3	1.1023	1.7798		1.7791	3.3511	4.0520	2.8197	2.6030	3.8153	2.1828	3.0808	4.2676	4.9182	4.6149	4.7790	2.7821	2.9682	2.6047
H4	1.1003	1.7845	1.7791		3.8719	4.7868	3.4874	3.7889	4.3360	2.1861	2.4955	4.1841	4.8136	4.8526	4.3414	2.7921	2.4590	3.1972
O5	2.8979	2.5327	3.3511	3.8719		0.9722	1.4325	2.1054	2.0931	2.4086	2.6000	4.4160	5.4771	4.2054	4.5209	3.7851	4.5569	4.0981
H6	3.7659	3.3832	4.0520	4.7868	0.9722		1.9532	2.3301	2.3264	3.2469	3.4916	4.9708	6.0151	4.5611	5.1333	4.4833	5.3534	4.6664
C7	2.5262	2.7433	2.8197	3.4874	1.4325	1.9532		1.1097	1.1056	1.5326	2.1331	3.1521	4.1631	2.9220	3.4927	2.5433	3.4744	2.7665
H8	2.7650	3.0729	2.6030	3.7889	2.1054	2.3301	1.1097		1.7858	2.1643	3.0553	3.5586	4.4118	3.2397	4.1673	2.8005	3.7500	2.5655
H9	3.4889	3.7732	3.8153	4.3360	2.0931	2.3264	1.1056	1.7858		2.1775	2.4915	2.7721	3.7912	2.2412	3.0505	2.7515	3.7823	3.0563
C10	1.5372	2.1842	2.1828	2.1861	2.4086	3.2469	1.5326	2.1643	2.1775		1.1044	2.6020	3.5430	2.9428	2.8336	1.5437	2.1532	2.1706
H11	2.1581	2.5170	3.0808	2.4955	2.6000	3.4916	2.1331	3.0553	2.4915	1.1044		2.7788	3.7661	3.2104	2.5594	2.1610	2.5278	3.0712
C12	3.9341	4.7670	4.2676	4.1841	4.4160	4.9708	3.1521	3.5586	2.7721	2.6020	2.7788		1.1001	1.0994	1.1011	1.5360	2.1599	2.1736
H13	4.7081	5.6399	4.9182	4.8136	5.4771	6.0151	4.1631	4.4118	3.7912	3.5430	3.7661	1.1001		1.7717	1.7778	2.1846	2.4607	2.5393
H14	4.3756	5.0939	4.6149	4.8526	4.2054	4.5611	2.9220	3.2397	2.2412	2.9428	3.2104	1.0994	1.7717		1.7757	2.2014	3.0909	2.5257
H15	4.2052	4.9127	4.7790	4.3414	4.5209	5.1333	3.4927	4.1673	3.0505	2.8336	2.5594	1.1011	1.7778	1.7757		2.1860	2.5540	3.0941
C16	2.5362	3.4966	2.7821	2.7921	3.7851	4.4833	2.5433	2.8005	2.7515	1.5437	2.1610	1.5360	2.1846	2.2014	2.1860		1.1023	1.1044
H17	2.6610	3.6921	2.9682	2.4590	4.5569	5.3534	3.4744	3.7500	3.7823	2.1532	2.5278	2.1599	2.4607	3.0909	2.5540	1.1023		1.7602
H18	2.8099	3.8011	2.6047	3.1972	4.0981	4.6664	2.7665	2.5655	3.0563	2.1706	3.0712	2.1736	2.5393	2.5257	3.0941	1.1044	1.7602

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	110.918	C1	C10	H11	108.334
C1	C10	C16	110.796	H2	C1	H3	108.038
H2	C1	H4	108.546	H2	C1	C10	111.067
H3	C1	H4	107.666	H3	C1	C10	110.463
H4	C1	C10	110.942	O5	C7	H8	111.102
O5	C7	H9	110.032	O5	C7	C10	109.014
H6	O5	C7	107.425	C7	C10	H11	106.702
C7	C10	C16	111.817	H8	C7	H9	107.320
H8	C7	C10	108.969	H9	C7	C10	110.390
C10	C16	C12	115.547	C10	C16	H17	107.838
C10	C16	H18	108.957	H11	C10	C16	108.086
C12	C16	H17	108.600	C12	C16	H18	109.740
H13	C12	H14	107.229	H13	C12	H15	107.681
H13	C12	C16	110.955	H14	C12	H15	107.599
H14	C12	C16	112.289	H15	C12	C16	110.877
H17	C16	H18	105.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.459
2	H	0.173
3	H	0.135
4	H	0.140
5	O	-0.606
6	H	0.386
7	C	-0.044
8	H	0.113
9	H	0.124
10	C	-0.089
11	H	0.137
12	C	-0.462
13	H	0.148
14	H	0.148
15	H	0.149
16	C	-0.263
17	H	0.140
18	H	0.132

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

	x	y	z	Total
	0.401	-0.978	0.967	1.433
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.589	3.137	-2.461
y	3.137	-37.076	-1.586
z	-2.461	-1.586	-39.618

Traceless
	x	y	z
x	-1.243	3.137	-2.461
y	3.137	2.528	-1.586
z	-2.461	-1.586	-1.285

Polar
3z²-r²	-2.571
x²-y²	-2.514
xy	3.137
xz	-2.461
yz	-1.586

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

	x	y	z
x	9.694	0.008	-0.027
y	0.008	8.822	-0.133
z	-0.027	-0.133	7.770

<r²> (average value of r²) Å²

<r²>	217.118
(<r²>)^1/2	14.735

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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