CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-232.318098
Energy at 298.15K	-232.329306
HF Energy	-232.318098
Nuclear repulsion energy	184.053600

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3428	0.59
2	A'	3160	2995	28.92
3	A'	3098	2937	25.30
4	A'	3082	2921	18.04
5	A'	3075	2914	20.29
6	A'	3012	2854	46.08
7	A'	1592	1509	2.88
8	A'	1572	1490	11.11
9	A'	1560	1478	3.66
10	A'	1554	1473	0.26
11	A'	1492	1414	1.43
12	A'	1471	1394	9.57
13	A'	1420	1346	2.67
14	A'	1364	1293	23.54
15	A'	1285	1218	46.90
16	A'	1149	1089	1.33
17	A'	1075	1018	0.53
18	A'	1051	996	62.45
19	A'	1007	955	1.16
20	A'	926	878	23.91
21	A'	436	414	15.57
22	A'	410	388	0.44
23	A'	189	179	4.03
24	A"	3160	2995	66.65
25	A"	3147	2983	3.62
26	A"	3108	2946	3.90
27	A"	3042	2883	60.75
28	A"	1573	1490	11.15
29	A"	1374	1302	0.15
30	A"	1368	1297	2.05
31	A"	1283	1216	0.23
32	A"	1203	1140	1.70
33	A"	1006	953	0.02
34	A"	859	815	1.76
35	A"	771	731	5.08
36	A"	303	287	150.55
37	A"	245	232	0.90
38	A"	112	106	0.14
39	A"	103	97	7.17

Unscaled Zero Point Vibrational Energy (zpe) 30626.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 29027.8 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/3-21G*

A	B	C
0.60817	0.06586	0.06220

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.359	0.000
C2	0.000	0.340	0.000
C3	-1.163	-0.660	0.000
C4	-2.525	0.048	0.000
O5	2.354	0.686	0.000
H6	1.413	-1.008	0.888
H7	1.413	-1.008	-0.888
H8	-0.055	0.986	0.883
H9	-0.055	0.986	-0.883
H10	-1.087	-1.308	0.883
H11	-1.087	-1.308	-0.883
H12	-3.344	-0.678	0.000
H13	-2.629	0.683	0.887
H14	-2.629	0.683	-0.887
H15	3.245	0.271	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5207	2.5316	3.8971	1.4485	1.1022	1.1022	2.1365	2.1365	2.7611	2.7611	4.7061	4.2082	4.2082	1.9957
C2	1.5207		1.5334	2.5418	2.3798	2.1450	2.1450	1.0960	1.0960	2.1626	2.1626	3.4959	2.7954	2.7954	3.2453
C3	2.5316	1.5334		1.5350	3.7659	2.7464	2.7464	2.1722	2.1722	1.0980	1.0980	2.1817	2.1770	2.1770	4.5046
C4	3.8971	2.5418	1.5350		4.9210	4.1723	4.1723	2.7862	2.7862	2.1649	2.1649	1.0949	1.0958	1.0958	5.7738
O5	1.4485	2.3798	3.7659	4.9210		2.1321	2.1321	2.5835	2.5835	4.0741	4.0741	5.8599	5.0615	5.0615	0.9819
H6	1.1022	2.1450	2.7464	4.1723	2.1321		1.7764	2.4762	3.0446	2.5173	3.0778	4.8503	4.3810	4.7269	2.4046
H7	1.1022	2.1450	2.7464	4.1723	2.1321	1.7764		3.0446	2.4762	3.0778	2.5173	4.8503	4.7269	4.3810	2.4046
H8	2.1365	1.0960	2.1722	2.7862	2.5835	2.4762	3.0446		1.7663	2.5163	3.0741	3.7913	2.5918	3.1385	3.4895
H9	2.1365	1.0960	2.1722	2.7862	2.5835	3.0446	2.4762	1.7663		3.0741	2.5163	3.7913	3.1385	2.5918	3.4895
H10	2.7611	2.1626	1.0980	2.1649	4.0741	2.5173	3.0778	2.5163	3.0741		1.7655	2.5046	2.5188	3.0782	4.6942
H11	2.7611	2.1626	1.0980	2.1649	4.0741	3.0778	2.5173	3.0741	2.5163	1.7655		2.5046	3.0782	2.5188	4.6942
H12	4.7061	3.4959	2.1817	1.0949	5.8599	4.8503	4.8503	3.7913	3.7913	2.5046	2.5046		1.7755	1.7755	6.6570
H13	4.2082	2.7954	2.1770	1.0958	5.0615	4.3810	4.7269	2.5918	3.1385	2.5188	3.0782	1.7755		1.7734	5.9542
H14	4.2082	2.7954	2.1770	1.0958	5.0615	4.7269	4.3810	3.1385	2.5918	3.0782	2.5188	1.7755	1.7734		5.9542
H15	1.9957	3.2453	4.5046	5.7738	0.9819	2.4046	2.4046	3.4895	3.4895	4.6942	4.6942	6.6570	5.9542	5.9542

picture of 1-Butanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.977	C1	C2	H8	108.380
C1	C2	H9	108.380	C1	O5	H15	108.880
C2	C1	O5	106.522	C2	C1	H6	108.685
C2	C1	H7	108.685	C2	C3	C4	111.861
C2	C3	H10	109.425	C2	C3	H11	109.425
C3	C2	H8	110.294	C3	C2	H9	110.294
C3	C4	H12	110.997	C3	C4	H13	110.572
C3	C4	H14	110.572	C4	C3	H10	109.495
C4	C3	H11	109.495	O5	C1	H6	112.720
O5	C1	H7	112.720	H6	C1	H7	107.393
H8	C2	H9	107.373	H10	C3	H11	107.020
H12	C4	H13	108.282	H12	C4	H14	108.282
H13	C4	H14	108.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	C	-0.417
3	C	-0.434
4	C	-0.604
5	O	-0.582
6	H	0.183
7	H	0.183
8	H	0.221
9	H	0.221
10	H	0.205
11	H	0.205
12	H	0.206
13	H	0.207
14	H	0.207
15	H	0.351

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

	x	y	z	Total
	0.369	-1.666	0.000	1.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.247	-3.805	0.000
y	-3.805	-34.540	0.000
z	0.000	0.000	-32.702

Traceless
	x	y	z
x	5.374	-3.805	0.000
y	-3.805	-4.065	0.000
z	0.000	0.000	-1.309

Polar
3z²-r²	-2.618
x²-y²	6.292
xy	-3.805
xz	0.000
yz	0.000

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

	x	y	z
x	7.725	0.108	0.000
y	0.108	6.103	0.000
z	0.000	0.000	5.775

<r²> (average value of r²) Å²

<r²>	187.126
(<r²>)^1/2	13.679

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-232.319438
Energy at 298.15K	-232.330795
HF Energy	-232.319438
Nuclear repulsion energy	187.855515

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3435	1.40
2	A	3178	3012	31.02
3	A	3153	2988	33.26
4	A	3141	2977	3.16
5	A	3138	2974	28.03
6	A	3094	2933	40.62
7	A	3082	2921	11.88
8	A	3076	2915	23.24
9	A	3057	2897	58.15
10	A	3021	2863	51.70
11	A	1592	1509	4.27
12	A	1575	1493	10.26
13	A	1572	1490	10.64
14	A	1567	1485	2.43
15	A	1540	1460	5.02
16	A	1480	1403	2.56
17	A	1468	1391	7.81
18	A	1428	1353	1.08
19	A	1386	1314	5.47
20	A	1378	1306	1.44
21	A	1343	1273	24.55
22	A	1283	1216	0.89
23	A	1273	1206	32.21
24	A	1178	1117	5.73
25	A	1158	1098	3.29
26	A	1077	1020	33.58
27	A	1040	985	24.60
28	A	1021	967	12.95
29	A	986	935	2.12
30	A	882	836	14.17
31	A	857	812	2.37
32	A	776	736	2.19
33	A	521	493	12.21
34	A	355	337	2.92
35	A	298	282	79.23
36	A	252	239	0.55
37	A	243	230	71.76
38	A	163	154	6.41
39	A	95	90	0.71

Unscaled Zero Point Vibrational Energy (zpe) 30674.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 29073.3 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/3-21G*

A	B	C
0.38972	0.08204	0.07466

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.444	0.536	0.221
C2	0.005	0.734	-0.234
C3	-0.926	-0.329	0.360
C4	-2.374	-0.164	-0.128
O5	1.852	-0.767	-0.250
H6	2.059	1.357	-0.182
H7	1.470	0.615	1.321
H8	-0.330	1.740	0.050
H9	-0.018	0.668	-1.328
H10	-0.893	-0.264	1.455
H11	-0.538	-1.314	0.081
H12	-3.023	-0.934	0.303
H13	-2.772	0.817	0.158
H14	-2.425	-0.246	-1.219
H15	2.760	-0.971	0.054

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5218	2.5264	3.8968	1.4441	1.1025	1.1031	2.1503	2.1344	2.7614	2.7143	4.7030	4.2256	4.2014	2.0076
C2	1.5218		1.5327	2.5450	2.3795	2.1472	2.1398	1.0978	1.0963	2.1583	2.1415	3.4985	2.8060	2.7992	3.2523
C3	2.5264	1.5327		1.5365	2.8777	3.4710	2.7489	2.1749	2.1602	1.0983	1.0946	2.1831	2.1821	2.1785	3.7540
C4	3.8968	2.5450	1.5365		4.2704	4.6872	4.1811	2.7989	2.7716	2.1699	2.1763	1.0952	1.0965	1.0961	5.2001
O5	1.4441	2.3795	2.8777	4.2704		2.1345	2.1269	3.3365	2.5920	3.2708	2.4739	4.9089	4.9047	4.4158	0.9793
H6	1.1025	2.1472	3.4710	4.6872	2.1345		1.7769	2.4309	2.4709	3.7454	3.7344	5.5958	4.8734	4.8737	2.4421
H7	1.1031	2.1398	2.7489	4.1811	2.1269	1.7769		2.4737	3.0393	2.5252	3.0479	4.8604	4.4034	4.7292	2.4048
H8	2.1503	1.0978	2.1749	2.7989	3.3365	2.4309	2.4737		1.7738	2.5115	3.0606	3.8034	2.6129	3.1537	4.1102
H9	2.1344	1.0963	2.1602	2.7716	2.5920	2.4709	3.0393	1.7738		3.0633	2.4864	3.7753	3.1326	2.5764	3.5095
H10	2.7614	2.1583	1.0983	2.1699	3.2708	3.7454	2.5252	2.5115	3.0633		1.7655	2.5126	2.5264	3.0823	3.9761
H11	2.7143	2.1415	1.0946	2.1763	2.4739	3.7344	3.0479	3.0606	2.4864	1.7655		2.5235	3.0882	2.5278	3.3158
H12	4.7030	3.4985	2.1831	1.0952	4.9089	5.5958	4.8604	3.8034	3.7753	2.5126	2.5235		1.7750	1.7740	5.7883
H13	4.2256	2.8060	2.1821	1.0965	4.9047	4.8734	4.4034	2.6129	3.1326	2.5264	3.0882	1.7750		1.7744	5.8147
H14	4.2014	2.7992	2.1785	1.0961	4.4158	4.8737	4.7292	3.1537	2.5764	3.0823	2.5278	1.7740	1.7744		5.3878
H15	2.0076	3.2523	3.7540	5.2001	0.9793	2.4421	2.4048	4.1102	3.5095	3.9761	3.3158	5.7883	5.8147	5.3878

picture of 1-Butanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.612	C1	C2	H8	109.272
C1	C2	H9	108.128	C1	O5	H15	110.405
C2	C1	O5	106.669	C2	C1	H6	108.767
C2	C1	H7	108.157	C2	C3	C4	112.041
C2	C3	H10	109.126	C2	C3	H11	108.036
C3	C2	H8	110.453	C3	C2	H9	109.385
C3	C4	H12	110.993	C3	C4	H13	110.834
C3	C4	H14	110.576	C4	C3	H10	109.768
C4	C3	H11	110.488	O5	C1	H6	113.217
O5	C1	H7	112.540	H6	C1	H7	107.342
H8	C2	H9	107.888	H10	C3	H11	107.246
H12	C4	H13	108.168	H12	C4	H14	108.108
H13	C4	H14	108.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	C	-0.421
3	C	-0.419
4	C	-0.610
5	O	-0.577
6	H	0.190
7	H	0.184
8	H	0.198
9	H	0.222
10	H	0.194
11	H	0.238
12	H	0.205
13	H	0.199
14	H	0.205
15	H	0.354

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

	x	y	z	Total
	1.222	0.826	0.993	1.778
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.418	-0.098	2.158
y	-0.098	-32.951	-0.756
z	2.158	-0.756	-33.143

Traceless
	x	y	z
x	5.629	-0.098	2.158
y	-0.098	-2.671	-0.756
z	2.158	-0.756	-2.958

Polar
3z²-r²	-5.916
x²-y²	5.533
xy	-0.098
xz	2.158
yz	-0.756

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

	x	y	z
x	7.443	-0.037	0.125
y	-0.037	6.268	0.024
z	0.125	0.024	5.901

<r²> (average value of r²) Å²

<r²>	165.556
(<r²>)^1/2	12.867

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C4H10O (1-Butanol)

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (1-Butanol)