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/6-31G*

	hartrees
Energy at 0K	-233.590299
Energy at 298.15K	-233.601356
HF Energy	-233.590299
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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3660	19.62
2	A'	3152	2990	38.14
3	A'	3071	2913	52.44
4	A'	3068	2910	16.57
5	A'	3053	2896	26.64
6	A'	2996	2842	60.15
7	A'	1555	1475	3.08
8	A'	1536	1457	5.73
9	A'	1526	1447	1.44
10	A'	1520	1441	0.11
11	A'	1495	1418	7.33
12	A'	1450	1376	3.18
13	A'	1425	1352	4.50
14	A'	1343	1273	31.01
15	A'	1274	1208	46.54
16	A'	1146	1087	14.83
17	A'	1114	1057	61.79
18	A'	1086	1030	10.23
19	A'	1029	976	1.85
20	A'	927	880	13.67
21	A'	449	426	13.30
22	A'	404	383	0.11
23	A'	190	181	2.57
24	A"	3145	2983	60.10
25	A"	3120	2959	42.38
26	A"	3087	2928	6.33
27	A"	3027	2871	63.88
28	A"	1536	1457	7.80
29	A"	1348	1279	0.04
30	A"	1341	1272	1.22
31	A"	1268	1203	0.17
32	A"	1203	1141	2.42
33	A"	972	922	0.10
34	A"	826	783	1.81
35	A"	745	707	2.05
36	A"	284	269	130.82
37	A"	234	222	1.45
38	A"	109	103	0.33
39	A"	65	61	6.26

Unscaled Zero Point Vibrational Energy (zpe) 30486.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 28916.8 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/6-31G*

A	B	C
0.62664	0.06612	0.06260

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.341	0.000
C2	0.000	0.342	0.000
C3	-1.160	-0.652	0.000
C4	-2.522	0.038	0.000
O5	2.346	0.673	0.000
H6	1.447	-0.984	0.889
H7	1.447	-0.984	-0.889
H8	-0.062	0.994	0.880
H9	-0.062	0.994	-0.880
H10	-1.083	-1.306	0.879
H11	-1.083	-1.306	-0.879
H12	-3.336	-0.693	0.000
H13	-2.639	0.674	0.885
H14	-2.639	0.674	-0.885
H15	3.204	0.235	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5167	2.5335	3.8945	1.4176	1.1014	1.1014	2.1356	2.1356	2.7648	2.7648	4.7038	4.2142	4.2142	1.9368
C2	1.5167		1.5278	2.5399	2.3690	2.1549	2.1549	1.0971	1.0971	2.1591	2.1591	3.4931	2.8031	2.8031	3.2055
C3	2.5335	1.5278		1.5269	3.7477	2.7742	2.7742	2.1658	2.1658	1.0983	1.0983	2.1767	2.1748	2.1748	4.4529
C4	3.8945	2.5399	1.5269		4.9087	4.1936	4.1936	2.7821	2.7821	2.1566	2.1566	1.0947	1.0958	1.0958	5.7288
O5	1.4176	2.3690	3.7477	4.9087		2.0841	2.0841	2.5834	2.5834	4.0550	4.0550	5.8439	5.0628	5.0628	0.9632
H6	1.1014	2.1549	2.7742	4.1936	2.0841		1.7778	2.4877	3.0527	2.5501	3.1030	4.8738	4.4097	4.7530	2.3157
H7	1.1014	2.1549	2.7742	4.1936	2.0841	1.7778		3.0527	2.4877	3.1030	2.5501	4.8738	4.7530	4.4097	2.3157
H8	2.1356	1.0971	2.1658	2.7821	2.5834	2.4877	3.0527		1.7609	2.5164	3.0705	3.7873	2.5971	3.1402	3.4661
H9	2.1356	1.0971	2.1658	2.7821	2.5834	3.0527	2.4877	1.7609		3.0705	2.5164	3.7873	3.1402	2.5971	3.4661
H10	2.7648	2.1591	1.0983	2.1566	4.0550	2.5501	3.1030	2.5164	3.0705		1.7580	2.4953	2.5186	3.0748	4.6390
H11	2.7648	2.1591	1.0983	2.1566	4.0550	3.1030	2.5501	3.0705	2.5164	1.7580		2.4953	3.0748	2.5186	4.6390
H12	4.7038	3.4931	2.1767	1.0947	5.8439	4.8738	4.8738	3.7873	3.7873	2.4953	2.4953		1.7715	1.7715	6.6054
H13	4.2142	2.8031	2.1748	1.0958	5.0628	4.4097	4.7530	2.5971	3.1402	2.5186	3.0748	1.7715		1.7696	5.9256
H14	4.2142	2.8031	2.1748	1.0958	5.0628	4.7530	4.4097	3.1402	2.5971	3.0748	2.5186	1.7715	1.7696		5.9256
H15	1.9368	3.2055	4.4529	5.7288	0.9632	2.3157	2.3157	3.4661	3.4661	4.6390	4.6390	6.6054	5.9256	5.9256

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	112.641	C1	C2	H8	108.512
C1	C2	H9	108.512	C1	O5	H15	107.339
C2	C1	O5	107.627	C2	C1	H6	109.765
C2	C1	H7	109.765	C2	C3	C4	112.504
C2	C3	H10	109.521	C2	C3	H11	109.521
C3	C2	H8	110.119	C3	C2	H9	110.119
C3	C4	H12	111.188	C3	C4	H13	110.969
C3	C4	H14	110.969	C4	C3	H10	109.388
C4	C3	H11	109.388	O5	C1	H6	111.032
O5	C1	H7	111.032	H6	C1	H7	107.622
H8	C2	H9	106.745	H10	C3	H11	106.327
H12	C4	H13	107.937	H12	C4	H14	107.937
H13	C4	H14	107.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.055
2	C	-0.303
3	C	-0.304
4	C	-0.493
5	O	-0.640
6	H	0.132
7	H	0.132
8	H	0.165
9	H	0.165
10	H	0.152
11	H	0.152
12	H	0.163
13	H	0.163
14	H	0.163
15	H	0.407

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

	x	y	z	Total
	0.313	-1.536	0.000	1.567
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.654	-3.557	0.000
y	-3.557	-34.453	0.000
z	0.000	0.000	-32.713

Traceless
	x	y	z
x	4.929	-3.557	0.000
y	-3.557	-3.769	0.000
z	0.000	0.000	-1.159

Polar
3z²-r²	-2.319
x²-y²	5.799
xy	-3.557
xz	0.000
yz	0.000

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

	x	y	z
x	8.096	0.068	0.000
y	0.068	6.563	0.000
z	0.000	0.000	6.257

<r²> (average value of r²) Å²

<r²>	186.220
(<r²>)^1/2	13.646

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-233.590795
Energy at 298.15K	-233.602056
HF Energy	-233.590795
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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3665	22.26
2	A	3147	2985	60.52
3	A	3143	2981	51.31
4	A	3125	2964	0.12
5	A	3108	2948	27.46
6	A	3068	2910	72.21
7	A	3063	2905	19.62
8	A	3061	2903	18.67
9	A	3037	2881	58.84
10	A	3003	2848	68.51
11	A	1558	1477	4.84
12	A	1541	1462	5.15
13	A	1537	1458	7.73
14	A	1528	1449	1.07
15	A	1510	1432	4.00
16	A	1483	1406	6.83
17	A	1448	1374	2.33
18	A	1433	1359	1.07
19	A	1358	1288	8.25
20	A	1348	1279	6.64
21	A	1328	1259	34.56
22	A	1278	1212	9.32
23	A	1261	1196	23.43
24	A	1181	1120	5.38
25	A	1160	1100	14.56
26	A	1111	1053	53.10
27	A	1070	1015	11.62
28	A	995	944	3.06
29	A	990	939	1.53
30	A	874	829	6.33
31	A	853	809	3.43
32	A	754	715	1.13
33	A	519	492	10.24
34	A	352	334	2.70
35	A	297	282	77.61
36	A	249	236	21.17
37	A	239	226	33.39
38	A	149	141	6.33
39	A	84	79	0.62

Unscaled Zero Point Vibrational Energy (zpe) 30550.6 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 28977.2 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 wB97X-D/6-31G*

A	B	C
0.41750	0.07939	0.07325

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.443	0.515	0.227
C2	0.004	0.705	-0.224
C3	-0.952	-0.342	0.350
C4	-2.390	-0.146	-0.130
O5	1.897	-0.734	-0.258
H6	2.059	1.342	-0.159
H7	1.488	0.555	1.328
H8	-0.323	1.711	0.071
H9	-0.022	0.668	-1.321
H10	-0.920	-0.295	1.447
H11	-0.596	-1.338	0.068
H12	-3.056	-0.906	0.293
H13	-2.775	0.838	0.163
H14	-2.453	-0.217	-1.222
H15	2.795	-0.875	0.057

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5196	2.5461	3.9055	1.4149	1.1018	1.1029	2.1380	2.1365	2.7791	2.7593	4.7183	4.2305	4.2200	1.9464
C2	1.5196		1.5290	2.5423	2.3777	2.1530	2.1525	1.0985	1.0975	2.1549	2.1491	3.4965	2.8089	2.8072	3.2190
C3	2.5461	1.5290		1.5285	2.9389	3.4874	2.7771	2.1651	2.1617	1.0986	1.0952	2.1794	2.1797	2.1767	3.7954
C4	3.9055	2.5423	1.5285		4.3285	4.6917	4.2015	2.7863	2.7724	2.1610	2.1634	1.0952	1.0966	1.0962	5.2388
O5	1.4149	2.3777	2.9389	4.3285		2.0850	2.0847	3.3186	2.6030	3.3213	2.5850	4.9864	4.9470	4.4846	0.9621
H6	1.1018	2.1530	3.4874	4.6917	2.0850		1.7776	2.4215	2.4772	3.7594	3.7795	5.6060	4.8712	4.8907	2.3458
H7	1.1029	2.1525	2.7771	4.2015	2.0847	1.7776		2.4887	3.0511	2.5554	3.0841	4.8838	4.4282	4.7566	2.3170
H8	2.1380	1.0985	2.1651	2.7863	3.3186	2.4215	2.4887		1.7654	2.5043	3.0616	3.7907	2.6047	3.1509	4.0503
H9	2.1365	1.0975	2.1617	2.7724	2.6030	2.4772	3.0511	1.7654		3.0643	2.5062	3.7794	3.1315	2.5883	3.4946
H10	2.7791	2.1549	1.0986	2.1610	3.3213	3.7594	2.5554	2.5043	3.0643		1.7593	2.5041	2.5250	3.0787	4.0078
H11	2.7593	2.1491	1.0952	2.1634	2.5850	3.7795	3.0841	3.0616	2.5062	1.7593		2.5086	3.0815	2.5238	3.4216
H12	4.7183	3.4965	2.1794	1.0952	4.9864	5.6060	4.8838	3.7907	3.7794	2.5041	2.5086		1.7711	1.7700	5.8557
H13	4.2305	2.8089	2.1797	1.0966	4.9470	4.8712	4.4282	2.6047	3.1315	2.5250	3.0815	1.7711		1.7704	5.8280
H14	4.2200	2.8072	2.1767	1.0962	4.4846	4.8907	4.7566	3.1509	2.5883	3.0787	2.5238	1.7700	1.7704		5.4407
H15	1.9464	3.2190	3.7954	5.2388	0.9621	2.3458	2.3170	4.0503	3.4946	4.0078	3.4216	5.8557	5.8280	5.4407

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	113.263	C1	C2	H8	108.426
C1	C2	H9	108.359	C1	O5	H15	108.441
C2	C1	O5	108.192	C2	C1	H6	109.395
C2	C1	H7	109.296	C2	C3	C4	112.508
C2	C3	H10	109.091	C2	C3	H11	108.841
C3	C2	H8	109.895	C3	C2	H9	109.687
C3	C4	H12	111.261	C3	C4	H13	111.200
C3	C4	H14	110.982	C4	C3	H10	109.602
C4	C3	H11	109.988	O5	C1	H6	111.277
O5	C1	H7	111.181	H6	C1	H7	107.475
H8	C2	H9	107.006	H10	C3	H11	106.633
H12	C4	H13	107.813	H12	C4	H14	107.741
H13	C4	H14	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.305
3	C	-0.294
4	C	-0.496
5	O	-0.636
6	H	0.138
7	H	0.132
8	H	0.148
9	H	0.164
10	H	0.144
11	H	0.180
12	H	0.163
13	H	0.155
14	H	0.161
15	H	0.409

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

	x	y	z	Total
	0.989	0.794	0.909	1.561
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.743	0.155	1.996
y	0.155	-33.145	-0.602
z	1.996	-0.602	-33.153

Traceless
	x	y	z
x	5.406	0.155	1.996
y	0.155	-2.697	-0.602
z	1.996	-0.602	-2.709

Polar
3z²-r²	-5.418
x²-y²	5.402
xy	0.155
xz	1.996
yz	-0.602

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

	x	y	z
x	7.923	0.044	0.102
y	0.044	6.641	0.019
z	0.102	0.019	6.380

<r²> (average value of r²) Å²

<r²>	167.994
(<r²>)^1/2	12.961

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

using model chemistry: wB97X-D/6-31G*

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/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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