CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-272.815625
Energy at 298.15K	-272.828781
HF Energy	-272.815625
Nuclear repulsion energy	255.182995

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3565	3.34
2	A	3060	3035	21.27
3	A	3034	3009	56.99
4	A	3026	3001	48.53
5	A	3017	2993	41.09
6	A	2973	2949	26.91
7	A	2968	2944	37.04
8	A	2962	2938	49.57
9	A	2943	2919	53.36
10	A	2933	2910	7.13
11	A	2921	2897	50.27
12	A	2879	2856	53.92
13	A	1510	1498	1.67
14	A	1504	1491	5.67
15	A	1500	1488	5.87
16	A	1495	1483	3.16
17	A	1488	1476	5.36
18	A	1478	1466	0.95
19	A	1432	1420	5.28
20	A	1404	1393	1.42
21	A	1391	1380	1.81
22	A	1366	1355	2.79
23	A	1340	1329	4.11
24	A	1310	1300	4.26
25	A	1282	1272	10.49
26	A	1243	1233	6.66
27	A	1229	1219	26.40
28	A	1157	1148	0.40
29	A	1148	1138	4.13
30	A	1097	1088	4.21
31	A	1017	1009	41.69
32	A	1008	1000	0.07
33	A	998	989	55.49
34	A	962	954	5.21
35	A	912	905	1.22
36	A	885	878	1.37
37	A	804	798	3.61
38	A	748	742	5.80
39	A	478	474	6.29
40	A	432	429	1.57
41	A	380	376	1.90
42	A	271	269	5.98
43	A	262	260	33.04
44	A	244	242	59.26
45	A	228	226	2.65
46	A	216	214	8.25
47	A	114	113	3.85
48	A	79	79	4.13

Unscaled Zero Point Vibrational Energy (zpe) 35359.6 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35073.2 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 BLYP/6-31G*

A	B	C
0.16120	0.07353	0.05509

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.785	1.710	-0.013
H2	-1.822	1.663	-0.376
H3	-0.813	1.946	1.066
H4	-0.276	2.546	-0.523
O5	-2.121	-0.874	-0.238
H6	-2.609	-1.614	0.167
C7	-0.818	-0.808	0.359
H8	-0.880	-0.653	1.459
H9	-0.260	-1.752	0.195
C10	-0.045	0.373	-0.265
H11	-0.022	0.194	-1.357
C12	2.333	-0.737	-0.174
H13	3.374	-0.560	0.144
H14	2.014	-1.694	0.270
H15	2.338	-0.865	-1.271
C16	1.422	0.441	0.245
H17	1.868	1.380	-0.130
H18	1.418	0.531	1.348

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	1.1032	2.9178	3.7964	2.5458	2.7855	3.5081	1.5487	2.1654	3.9671	4.7409	4.4168	4.2386	2.5588	2.6759	2.8450
H2	1.0998		1.7826	1.7861	2.5579	3.4138	2.7664	3.1009	3.7983	2.1979	2.5216	4.8024	5.6753	5.1386	4.9490	3.5213	3.7089	3.8402
H3	1.1049	1.7826		1.7817	3.3706	4.0876	2.8432	2.6289	3.8394	2.1993	3.0936	4.3174	4.9666	4.6780	4.8264	2.8172	2.9903	2.6570
H4	1.1032	1.7861	1.7817		3.8958	4.8191	3.5099	3.8110	4.3575	2.2000	2.5085	4.2082	4.8392	4.8842	4.3619	2.8114	2.4724	3.2296
O5	2.9178	2.5579	3.3706	3.8958		0.9749	1.4348	2.1138	2.1029	2.4214	2.6070	4.4564	5.5170	4.2465	4.5768	3.8095	4.5826	4.1241
H6	3.7964	3.4138	4.0876	4.8191	0.9749		1.9734	2.3628	2.3531	3.2724	3.5046	5.0305	6.0749	4.6251	5.2055	4.5251	5.3939	4.7125
C7	2.5458	2.7664	2.8432	3.5099	1.4348	1.9734		1.1126	1.1089	1.5434	2.1408	3.1965	4.2047	2.9692	3.5523	2.5670	3.4984	2.7869
H8	2.7855	3.1009	2.6289	3.8110	2.1138	2.3628	1.1126		1.7866	2.1733	3.0635	3.6057	4.4538	3.2984	4.2254	2.8231	3.7693	2.5870
H9	3.5081	3.7983	3.8394	4.3575	2.1029	2.3531	1.1089	1.7866		2.1851	2.5005	2.8087	3.8246	2.2763	3.1118	2.7640	3.8001	3.0585
C10	1.5487	2.1979	2.1993	2.2000	2.4214	3.2724	1.5434	2.1733	2.1851		1.1068	2.6264	3.5680	2.9672	2.8677	1.5549	2.1662	2.1836
H11	2.1654	2.5216	3.0936	2.5085	2.6070	3.5046	2.1408	3.0635	2.5005	1.1068		2.7953	3.7891	3.2190	2.5883	2.1712	2.5469	3.0832
C12	3.9671	4.8024	4.3174	4.2082	4.4564	5.0305	3.1965	3.6057	2.8087	2.6264	2.7953		1.1029	1.1022	1.1036	1.5473	2.1679	2.1827
H13	4.7409	5.6753	4.9666	4.8392	5.5170	6.0749	4.2047	4.4538	3.8246	3.5680	3.7891	1.1029		1.7748	1.7798	2.1962	2.4711	2.5432
H14	4.4168	5.1386	4.6780	4.8842	4.2465	4.6251	2.9692	3.2984	2.2763	2.9672	3.2190	1.1022	1.7748		1.7794	2.2162	3.1033	2.5435
H15	4.2386	4.9490	4.8264	4.3619	4.5768	5.2055	3.5523	4.2254	3.1118	2.8677	2.5883	1.1036	1.7798	1.7794		2.2003	2.5614	3.1069
C16	2.5588	3.5213	2.8172	2.8114	3.8095	4.5251	2.5670	2.8231	2.7640	1.5549	2.1712	1.5473	2.1962	2.2162	2.2003		1.1048	1.1068
H17	2.6759	3.7089	2.9903	2.4724	4.5826	5.3939	3.4984	3.7693	3.8001	2.1662	2.5469	2.1679	2.4711	3.1033	2.5614	1.1048		1.7628
H18	2.8450	3.8402	2.6570	3.2296	4.1241	4.7125	2.7869	2.5870	3.0585	2.1836	3.0832	2.1827	2.5432	2.5435	3.1069	1.1068	1.7628

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	110.838	C1	C10	H11	108.107
C1	C10	C16	111.063	H2	C1	H3	107.904
H2	C1	H4	108.338	H2	C1	C10	111.037
H3	C1	H4	107.588	H3	C1	C10	110.841
H4	C1	C10	110.998	O5	C7	H8	111.530
O5	C7	H9	110.870	O5	C7	C10	108.734
H6	O5	C7	108.449	C7	C10	H11	106.597
C7	C10	C16	111.890	H8	C7	H9	107.074
H8	C7	C10	108.742	H9	C7	C10	109.856
C10	C16	C12	115.690	C10	C16	H17	107.865
C10	C16	H18	109.083	H11	C10	C16	108.132
C12	C16	H17	108.499	C12	C16	H18	109.523
H13	C12	H14	107.192	H13	C12	H15	107.528
H13	C12	C16	110.812	H14	C12	H15	107.543
H14	C12	C16	112.444	H15	C12	C16	111.093
H17	C16	H18	105.706

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.414
2	H	0.152
3	H	0.118
4	H	0.121
5	O	-0.583
6	H	0.370
7	C	-0.025
8	H	0.096
9	H	0.105
10	C	-0.036
11	H	0.111
12	C	-0.411
13	H	0.127
14	H	0.131
15	H	0.131
16	C	-0.219
17	H	0.117
18	H	0.110

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

	x	y	z	Total
	0.358	-0.941	0.988	1.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.724	3.080	-2.502
y	3.080	-37.524	-1.567
z	-2.502	-1.567	-40.003

Traceless
	x	y	z
x	-0.960	3.080	-2.502
y	3.080	2.339	-1.567
z	-2.502	-1.567	-1.379

Polar
3z²-r²	-2.758
x²-y²	-2.199
xy	3.080
xz	-2.502
yz	-1.567

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

	x	y	z
x	9.843	0.040	-0.035
y	0.040	8.882	-0.146
z	-0.035	-0.146	7.804

<r²> (average value of r²) Å²

<r²>	220.490
(<r²>)^1/2	14.849

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

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

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