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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-233.770585
Energy at 298.15K	-233.781680
HF Energy	-233.770585
Nuclear repulsion energy	184.888055

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3697	27.11
2	A'	3091	2975	39.72
3	A'	3028	2915	59.48
4	A'	3024	2911	19.25
5	A'	3009	2897	21.15
6	A'	2972	2861	51.12
7	A'	1527	1470	2.76
8	A'	1511	1455	5.91
9	A'	1498	1442	0.57
10	A'	1492	1436	0.27
11	A'	1453	1399	5.10
12	A'	1417	1364	2.49
13	A'	1395	1343	2.86
14	A'	1320	1271	13.84
15	A'	1244	1197	42.26
16	A'	1116	1074	0.48
17	A'	1061	1021	1.41
18	A'	1052	1012	100.49
19	A'	997	960	0.23
20	A'	907	873	13.78
21	A'	440	424	12.71
22	A'	395	380	0.13
23	A'	186	180	2.25
24	A"	3087	2972	67.67
25	A"	3065	2951	36.07
26	A"	3030	2917	3.79
27	A"	2997	2884	39.96
28	A"	1501	1445	7.07
29	A"	1331	1281	0.01
30	A"	1319	1270	0.81
31	A"	1251	1205	0.13
32	A"	1187	1143	1.52
33	A"	960	924	0.04
34	A"	818	787	0.83
35	A"	747	719	2.12
36	A"	256	246	97.36
37	A"	246	237	11.95
38	A"	114	109	0.82
39	A"	108	104	6.37

Unscaled Zero Point Vibrational Energy (zpe) 29996.7 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 28874.8 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 B3LYP/Def2TZVPP

A	B	C
0.62982	0.06573	0.06226

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-0.348	0.000
C2	0.000	0.340	0.000
C3	-1.169	-0.644	0.000
C4	-2.530	0.050	0.000
O5	2.365	0.659	0.000
H6	1.447	-0.988	0.886
H7	1.447	-0.988	-0.886
H8	-0.059	0.991	0.877
H9	-0.059	0.991	-0.877
H10	-1.096	-1.297	0.875
H11	-1.096	-1.297	-0.875
H12	-3.346	-0.675	0.000
H13	-2.649	0.684	0.881
H14	-2.649	0.684	-0.881
H15	3.225	0.233	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5171	2.5390	3.9028	1.4274	1.0970	1.0970	2.1335	2.1335	2.7680	2.7680	4.7093	4.2247	4.2247	1.9606
C2	1.5171		1.5281	2.5467	2.3860	2.1543	2.1543	1.0934	1.0934	2.1557	2.1557	3.4961	2.8124	2.8124	3.2269
C3	2.5390	1.5281		1.5275	3.7664	2.7834	2.7834	2.1617	2.1617	1.0943	1.0943	2.1765	2.1744	2.1744	4.4810
C4	3.9028	2.5467	1.5275		4.9324	4.2045	4.2045	2.7856	2.7856	2.1534	2.1534	1.0909	1.0918	1.0918	5.7581
O5	1.4274	2.3860	3.7664	4.9324		2.0829	2.0829	2.5986	2.5986	4.0703	4.0703	5.8638	5.0900	5.0900	0.9604
H6	1.0970	2.1543	2.7834	4.2045	2.0829		1.7715	2.4865	3.0477	2.5616	3.1083	4.8837	4.4236	4.7633	2.3316
H7	1.0970	2.1543	2.7834	4.2045	2.0829	1.7715		3.0477	2.4865	3.1083	2.5616	4.8837	4.7633	4.4236	2.3316
H8	2.1335	1.0934	2.1617	2.7856	2.5986	2.4865	3.0477		1.7534	2.5120	3.0624	3.7872	2.6076	3.1446	3.4827
H9	2.1335	1.0934	2.1617	2.7856	2.5986	3.0477	2.4865	1.7534		3.0624	2.5120	3.7872	3.1446	2.6076	3.4827
H10	2.7680	2.1557	1.0943	2.1534	4.0703	2.5616	3.1083	2.5120	3.0624		1.7496	2.4927	2.5173	3.0691	4.6667
H11	2.7680	2.1557	1.0943	2.1534	4.0703	3.1083	2.5616	3.0624	2.5120	1.7496		2.4927	3.0691	2.5173	4.6667
H12	4.7093	3.4961	2.1765	1.0909	5.8638	4.8837	4.8837	3.7872	3.7872	2.4927	2.4927		1.7630	1.7630	6.6331
H13	4.2247	2.8124	2.1744	1.0918	5.0900	4.4236	4.7633	2.6076	3.1446	2.5173	3.0691	1.7630		1.7618	5.9565
H14	4.2247	2.8124	2.1744	1.0918	5.0900	4.7633	4.4236	3.1446	2.6076	3.0691	2.5173	1.7630	1.7618		5.9565
H15	1.9606	3.2269	4.4810	5.7581	0.9604	2.3316	2.3316	3.4827	3.4827	4.6667	4.6667	6.6331	5.9565	5.9565

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	112.975	C1	C2	H8	108.535
C1	C2	H9	108.535	C1	O5	H15	108.808
C2	C1	O5	108.214	C2	C1	H6	109.954
C2	C1	H7	109.954	C2	C3	C4	112.905
C2	C3	H10	109.460	C2	C3	H11	109.460
C3	C2	H8	109.989	C3	C2	H9	109.989
C3	C4	H12	111.359	C3	C4	H13	111.131
C3	C4	H14	111.131	C4	C3	H10	109.324
C4	C3	H11	109.324	O5	C1	H6	110.515
O5	C1	H7	110.515	H6	C1	H7	107.690
H8	C2	H9	106.602	H10	C3	H11	106.142
H12	C4	H13	107.738	H12	C4	H14	107.738
H13	C4	H14	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.013
2	C	-0.057
3	C	-0.093
4	C	-0.257
5	O	-0.339
6	H	0.067
7	H	0.067
8	H	0.057
9	H	0.057
10	H	0.052
11	H	0.052
12	H	0.082
13	H	0.076
14	H	0.076
15	H	0.175

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

	x	y	z	Total
	0.196	-1.513	0.000	1.526
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.220	-3.467	0.000
y	-3.467	-35.422	0.000
z	0.000	0.000	-33.496

Traceless
	x	y	z
x	4.239	-3.467	0.000
y	-3.467	-3.564	0.000
z	0.000	0.000	-0.675

Polar
3z²-r²	-1.350
x²-y²	5.202
xy	-3.467
xz	0.000
yz	0.000

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

	x	y	z
x	9.824	0.066	0.000
y	0.066	7.789	0.000
z	0.000	0.000	7.252

<r²> (average value of r²) Å²

<r²>	187.710
(<r²>)^1/2	13.701

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-233.770671
Energy at 298.15K	-233.781886
HF Energy	-233.770671
Nuclear repulsion energy	187.726647

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3840	3696	30.04
2	A	3088	2972	48.61
3	A	3085	2970	62.62
4	A	3063	2949	1.34
5	A	3046	2932	33.29
6	A	3022	2909	49.05
7	A	3018	2905	49.56
8	A	3010	2897	10.18
9	A	2996	2884	33.48
10	A	2970	2859	60.83
11	A	1521	1464	3.86
12	A	1512	1456	5.97
13	A	1502	1446	7.05
14	A	1497	1441	1.27
15	A	1478	1422	2.94
16	A	1449	1395	5.61
17	A	1419	1366	2.09
18	A	1405	1353	0.66
19	A	1343	1293	1.03
20	A	1336	1286	5.00
21	A	1304	1255	23.77
22	A	1259	1212	3.65
23	A	1238	1192	26.70
24	A	1161	1117	4.08
25	A	1124	1082	2.32
26	A	1074	1034	56.48
27	A	1036	997	24.63
28	A	982	945	4.78
29	A	965	929	4.73
30	A	857	825	9.93
31	A	837	806	1.48
32	A	749	721	0.87
33	A	510	490	9.89
34	A	346	333	2.33
35	A	280	269	42.00
36	A	248	239	9.74
37	A	234	225	59.38
38	A	141	135	6.39
39	A	95	91	0.58

Unscaled Zero Point Vibrational Energy (zpe) 30017.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 28895.0 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 B3LYP/Def2TZVPP

A	B	C
0.42111	0.07832	0.07246

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	0.517	0.230
C2	0.001	0.695	-0.226
C3	-0.965	-0.342	0.350
C4	-2.403	-0.147	-0.132
O5	1.929	-0.727	-0.257
H6	2.047	1.349	-0.149
H7	1.484	0.552	1.327
H8	-0.326	1.700	0.059
H9	-0.023	0.654	-1.319
H10	-0.937	-0.288	1.443
H11	-0.618	-1.340	0.081
H12	-3.071	-0.896	0.295
H13	-2.786	0.837	0.149
H14	-2.467	-0.228	-1.219
H15	2.827	-0.866	0.049

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5208	2.5574	3.9171	1.4227	1.0971	1.0982	2.1321	2.1352	2.7874	2.7765	4.7280	4.2387	4.2338	1.9672
C2	1.5208		1.5300	2.5485	2.3960	2.1498	2.1524	1.0942	1.0937	2.1521	2.1492	3.4983	2.8149	2.8155	3.2406
C3	2.5574	1.5300		1.5289	2.9824	3.4906	2.7840	2.1595	2.1604	1.0944	1.0907	2.1779	2.1782	2.1752	3.8404
C4	3.9171	2.5485	1.5289		4.3726	4.6948	4.2098	2.7859	2.7779	2.1565	2.1581	1.0910	1.0923	1.0919	5.2826
O5	1.4227	2.3960	2.9824	4.3726		2.0817	2.0839	3.3273	2.6159	3.3608	2.6415	5.0333	4.9838	4.5281	0.9590
H6	1.0971	2.1498	3.4906	4.6948	2.0817		1.7699	2.4075	2.4769	3.7575	3.7930	5.6065	4.8688	4.9000	2.3565
H7	1.0982	2.1524	2.7840	4.2098	2.0839	1.7699		2.4899	3.0465	2.5645	3.0901	4.8893	4.4379	4.7644	2.3343
H8	2.1321	1.0942	2.1595	2.7859	3.3273	2.4075	2.4899		1.7560	2.4983	3.0541	3.7856	2.6083	3.1518	4.0648
H9	2.1352	1.0937	2.1604	2.7779	2.6159	2.4769	3.0465	1.7560		3.0580	2.5082	3.7817	3.1339	2.6007	3.5075
H10	2.7874	2.1521	1.0944	2.1565	3.3608	3.7575	2.5645	2.4983	3.0580		1.7503	2.4983	2.5219	3.0712	4.0551
H11	2.7765	2.1492	1.0907	2.1581	2.6415	3.7930	3.0901	3.0541	2.5082	1.7503		2.5023	3.0733	2.5198	3.4777
H12	4.7280	3.4983	2.1779	1.0910	5.0333	5.6065	4.8893	3.7856	3.7817	2.4983	2.5023		1.7627	1.7620	5.9034
H13	4.2387	2.8149	2.1782	1.0923	4.9838	4.8688	4.4379	2.6083	3.1339	2.5219	3.0733	1.7627		1.7622	5.8663
H14	4.2338	2.8155	2.1752	1.0919	4.5281	4.9000	4.7644	3.1518	2.6007	3.0712	2.5198	1.7620	1.7622		5.4816
H15	1.9672	3.2406	3.8404	5.2826	0.9590	2.3565	2.3343	4.0648	3.5075	4.0551	3.4777	5.9034	5.8663	5.4816

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	113.918	C1	C2	H8	108.132
C1	C2	H9	108.405	C1	O5	H15	109.836
C2	C1	O5	108.932	C2	C1	H6	109.347
C2	C1	H7	109.485	C2	C3	C4	112.840
C2	C3	H10	109.047	C2	C3	H11	109.030
C3	C2	H8	109.635	C3	C2	H9	109.736
C3	C4	H12	111.365	C3	C4	H13	111.309
C3	C4	H14	111.091	C4	C3	H10	109.464
C4	C3	H11	109.805	O5	C1	H6	110.743
O5	C1	H7	110.851	H6	C1	H7	107.457
H8	C2	H9	106.756	H10	C3	H11	106.451
H12	C4	H13	107.682	H12	C4	H14	107.635
H13	C4	H14	107.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.019
2	C	-0.071
3	C	-0.072
4	C	-0.258
5	O	-0.344
6	H	0.079
7	H	0.066
8	H	0.047
9	H	0.057
10	H	0.041
11	H	0.072
12	H	0.082
13	H	0.069
14	H	0.075
15	H	0.175

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

	x	y	z	Total
	0.854	0.847	0.868	1.483
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.223	0.395	1.811
y	0.395	-34.145	-0.524
z	1.811	-0.524	-34.034

Traceless
	x	y	z
x	4.867	0.395	1.811
y	0.395	-2.517	-0.524
z	1.811	-0.524	-2.349

Polar
3z²-r²	-4.699
x²-y²	4.923
xy	0.395
xz	1.811
yz	-0.524

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

	x	y	z
x	9.555	0.087	0.160
y	0.087	7.818	-0.026
z	0.160	-0.026	7.476

<r²> (average value of r²) Å²

<r²>	170.088
(<r²>)^1/2	13.042

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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