CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-232.247621
Energy at 298.15K	-232.259050
HF Energy	-232.247621
Nuclear repulsion energy	186.065563

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4184	3793	58.20
2	A'	3214	2913	62.89
3	A'	3163	2867	56.53
4	A'	3154	2859	21.37
5	A'	3144	2849	62.64
6	A'	3126	2833	37.87
7	A'	1652	1498	2.97
8	A'	1628	1476	4.87
9	A'	1617	1465	1.27
10	A'	1609	1458	0.38
11	A'	1591	1442	7.89
12	A'	1539	1395	1.33
13	A'	1519	1377	3.37
14	A'	1427	1293	20.19
15	A'	1340	1215	66.89
16	A'	1200	1088	2.94
17	A'	1171	1062	104.61
18	A'	1122	1017	1.52
19	A'	1060	961	0.53
20	A'	966	876	10.87
21	A'	472	428	13.36
22	A'	420	380	0.08
23	A'	201	182	2.49
24	A"	3216	2915	142.23
25	A"	3199	2900	17.42
26	A"	3160	2864	6.70
27	A"	3146	2852	38.42
28	A"	1614	1463	6.24
29	A"	1432	1298	0.00
30	A"	1429	1295	0.30
31	A"	1358	1231	1.02
32	A"	1293	1172	2.62
33	A"	1026	930	0.19
34	A"	872	791	1.05
35	A"	794	720	1.10
36	A"	281	255	120.44
37	A"	264	240	4.63
38	A"	128	116	2.06
39	A"	115	105	5.42

Unscaled Zero Point Vibrational Energy (zpe) 31923.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 28935.7 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 HF/Def2TZVPP

A	B	C
0.64012	0.06635	0.06288

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	-0.340	0.000
C2	0.000	0.344	0.000
C3	-1.160	-0.644	0.000
C4	-2.519	0.044	0.000
O5	2.347	0.652	0.000
H6	1.455	-0.970	0.878
H7	1.455	-0.970	-0.878
H8	-0.061	0.988	0.870
H9	-0.061	0.988	-0.870
H10	-1.086	-1.291	0.869
H11	-1.086	-1.291	-0.869
H12	-3.324	-0.681	0.000
H13	-2.638	0.672	0.875
H14	-2.638	0.672	-0.875
H15	3.191	0.245	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5129	2.5286	3.8879	1.4058	1.0859	1.0859	2.1238	2.1238	2.7561	2.7561	4.6866	4.2066	4.2066	1.9321
C2	1.5129		1.5236	2.5369	2.3667	2.1477	2.1477	1.0848	1.0848	2.1465	2.1465	3.4785	2.7991	2.7991	3.1929
C3	2.5286	1.5236		1.5227	3.7386	2.7779	2.7779	2.1518	2.1518	1.0862	1.0862	2.1642	2.1639	2.1639	4.4416
C4	3.8879	2.5369	1.5227		4.9034	4.1941	4.1941	2.7736	2.7736	2.1423	2.1423	1.0832	1.0841	1.0841	5.7140
O5	1.4058	2.3667	3.7386	4.9034		2.0484	2.0484	2.5818	2.5818	4.0392	4.0392	5.8253	5.0612	5.0612	0.9376
H6	1.0859	2.1477	2.7779	4.1941	2.0484		1.7559	2.4763	3.0312	2.5614	3.1005	4.8677	4.4103	4.7460	2.2941
H7	1.0859	2.1477	2.7779	4.1941	2.0484	1.7559		3.0312	2.4763	3.1005	2.5614	4.8677	4.7460	4.4103	2.2941
H8	2.1238	1.0848	2.1518	2.7736	2.5818	2.4763	3.0312		1.7405	2.4994	3.0451	3.7674	2.5968	3.1290	3.4476
H9	2.1238	1.0848	2.1518	2.7736	2.5818	3.0312	2.4763	1.7405		3.0451	2.4994	3.7674	3.1290	2.5968	3.4476
H10	2.7561	2.1465	1.0862	2.1423	4.0392	2.5614	3.1005	2.4994	3.0451		1.7384	2.4771	2.5025	3.0505	4.6276
H11	2.7561	2.1465	1.0862	2.1423	4.0392	3.1005	2.5614	3.0451	2.4994	1.7384		2.4771	3.0505	2.5025	4.6276
H12	4.6866	3.4785	2.1642	1.0832	5.8253	4.8677	4.8677	3.7674	3.7674	2.4771	2.4771		1.7513	1.7513	6.5811
H13	4.2066	2.7991	2.1639	1.0841	5.0612	4.4103	4.7460	2.5968	3.1290	2.5025	3.0505	1.7513		1.7505	5.9105
H14	4.2066	2.7991	2.1639	1.0841	5.0612	4.7460	4.4103	3.1290	2.5968	3.0505	2.5025	1.7513	1.7505		5.9105
H15	1.9321	3.1929	4.4416	5.7140	0.9376	2.2941	2.2941	3.4476	3.4476	4.6276	4.6276	6.5811	5.9105	5.9105

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	112.762	C1	C2	H8	108.567
C1	C2	H9	108.567	C1	O5	H15	109.451
C2	C1	O5	108.309	C2	C1	H6	110.389
C2	C1	H7	110.389	C2	C3	C4	112.764
C2	C3	H10	109.527	C2	C3	H11	109.527
C3	C2	H8	110.027	C3	C2	H9	110.027
C3	C4	H12	111.180	C3	C4	H13	111.095
C3	C4	H14	111.095	C4	C3	H10	109.258
C4	C3	H11	109.258	O5	C1	H6	109.930
O5	C1	H7	109.930	H6	C1	H7	107.895
H8	C2	H9	106.691	H10	C3	H11	106.299
H12	C4	H13	107.815	H12	C4	H14	107.815
H13	C4	H14	107.680

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.129
2	C	-0.024
3	C	-0.045
4	C	-0.182
5	O	-0.410
6	H	0.029
7	H	0.029
8	H	0.034
9	H	0.034
10	H	0.027
11	H	0.027
12	H	0.060
13	H	0.049
14	H	0.049
15	H	0.193

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

	x	y	z	Total
	0.232	-1.594	0.000	1.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.957	-3.621	0.000
y	-3.621	-35.216	0.000
z	0.000	0.000	-33.150

Traceless
	x	y	z
x	4.226	-3.621	0.000
y	-3.621	-3.663	0.000
z	0.000	0.000	-0.563

Polar
3z²-r²	-1.127
x²-y²	5.259
xy	-3.621
xz	0.000
yz	0.000

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

	x	y	z
x	8.890	0.058	0.000
y	0.058	7.224	0.000
z	0.000	0.000	6.788

<r²> (average value of r²) Å²

<r²>	185.856
(<r²>)^1/2	13.633

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-232.247488
Energy at 298.15K	-232.258995
HF Energy	-232.247488
Nuclear repulsion energy	188.815009

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4186	3794	60.43
2	A	3221	2920	102.20
3	A	3212	2912	70.45
4	A	3193	2894	1.95
5	A	3183	2885	52.45
6	A	3161	2865	90.42
7	A	3152	2857	40.40
8	A	3144	2849	36.84
9	A	3143	2849	13.41
10	A	3126	2833	53.66
11	A	1648	1494	3.50
12	A	1628	1476	4.58
13	A	1615	1463	6.27
14	A	1611	1460	1.08
15	A	1600	1450	3.95
16	A	1584	1435	8.11
17	A	1540	1396	0.49
18	A	1533	1389	1.61
19	A	1451	1315	2.34
20	A	1441	1306	8.81
21	A	1408	1276	30.42
22	A	1368	1240	10.16
23	A	1338	1213	39.47
24	A	1257	1139	9.74
25	A	1214	1101	9.49
26	A	1170	1061	72.68
27	A	1107	1003	4.67
28	A	1055	956	4.16
29	A	1028	931	1.23
30	A	920	834	7.76
31	A	889	806	1.16
32	A	798	723	0.73
33	A	543	492	10.56
34	A	366	332	2.65
35	A	297	269	49.63
36	A	262	238	8.15
37	A	248	225	69.68
38	A	152	138	6.65
39	A	93	84	0.59

Unscaled Zero Point Vibrational Energy (zpe) 31940.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 28951.0 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 HF/Def2TZVPP

A	B	C
0.43045	0.07868	0.07290

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.435	0.508	0.234
C2	0.000	0.688	-0.223
C3	-0.965	-0.348	0.345
C4	-2.398	-0.140	-0.131
O5	1.930	-0.711	-0.258
H6	2.041	1.332	-0.134
H7	1.483	0.524	1.321
H8	-0.323	1.684	0.069
H9	-0.021	0.656	-1.308
H10	-0.936	-0.305	1.430
H11	-0.629	-1.339	0.066
H12	-3.063	-0.885	0.289
H13	-2.771	0.837	0.159
H14	-2.464	-0.209	-1.212
H15	2.809	-0.850	0.037

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5168	2.5508	3.9050	1.4047	1.0868	1.0879	2.1218	2.1267	2.7779	2.7746	4.7095	4.2204	4.2206	1.9417
C2	1.5168		1.5260	2.5392	2.3838	2.1411	2.1469	1.0868	1.0857	2.1442	2.1420	3.4818	2.8021	2.8033	3.2131
C3	2.5508	1.5260		1.5246	2.9790	3.4765	2.7762	2.1491	2.1515	1.0869	1.0826	2.1664	2.1686	2.1656	3.8200
C4	3.9050	2.5392	1.5246		4.3674	4.6764	4.1969	2.7700	2.7687	2.1454	2.1467	1.0838	1.0851	1.0847	5.2586
O5	1.4047	2.3838	2.9790	4.3674		2.0500	2.0540	3.3043	2.6035	3.3512	2.6540	5.0255	4.9672	4.5243	0.9382
H6	1.0868	2.1411	3.4765	4.6764	2.0500		1.7552	2.3981	2.4674	3.7402	3.7811	5.5805	4.8464	4.8818	2.3196
H7	1.0879	2.1469	2.7762	4.1969	2.0540	1.7552		2.4849	3.0319	2.5599	3.0830	4.8702	4.4215	4.7471	2.3011
H8	2.1218	1.0868	2.1491	2.7700	3.3043	2.3981	2.4849		1.7448	2.4872	3.0382	3.7629	2.5926	3.1323	4.0290
H9	2.1267	1.0857	2.1515	2.7687	2.6035	2.4674	3.0319	1.7448		3.0426	2.4965	3.7649	3.1222	2.5933	3.4770
H10	2.7779	2.1442	1.0869	2.1454	3.3512	3.7402	2.5599	2.4872	3.0426		1.7394	2.4824	2.5074	3.0535	4.0336
H11	2.7746	2.1420	1.0826	2.1467	2.6540	3.7811	3.0830	3.0382	2.4965	1.7394		2.4862	3.0552	2.5053	3.4728
H12	4.7095	3.4818	2.1664	1.0838	5.0255	5.5805	4.8702	3.7629	3.7649	2.4824	2.4862		1.7518	1.7512	5.8779
H13	4.2204	2.8021	2.1686	1.0851	4.9672	4.8464	4.4215	2.5926	3.1222	2.5074	3.0552	1.7518		1.7519	5.8316
H14	4.2206	2.8033	2.1656	1.0847	4.5243	4.8818	4.7471	3.1323	2.5933	3.0535	2.5053	1.7512	1.7519		5.4573
H15	1.9417	3.2131	3.8200	5.2586	0.9382	2.3196	2.3011	4.0290	3.4770	4.0336	3.4728	5.8779	5.8316	5.4573

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	113.923	C1	C2	H8	108.024
C1	C2	H9	108.469	C1	O5	H15	110.361
C2	C1	O5	109.303	C2	C1	H6	109.540
C2	C1	H7	109.930	C2	C3	C4	112.682
C2	C3	H10	109.139	C2	C3	H11	109.212
C3	C2	H8	109.529	C3	C2	H9	109.784
C3	C4	H12	111.186	C3	C4	H13	111.284
C3	C4	H14	111.064	C4	C3	H10	109.334
C4	C3	H11	109.686	O5	C1	H6	110.085
O5	C1	H7	110.335	H6	C1	H7	107.628
H8	C2	H9	106.860	H10	C3	H11	106.602
H12	C4	H13	107.740	H12	C4	H14	107.712
H13	C4	H14	107.683

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.117
2	C	-0.041
3	C	-0.027
4	C	-0.184
5	O	-0.415
6	H	0.043
7	H	0.030
8	H	0.026
9	H	0.037
10	H	0.017
11	H	0.052
12	H	0.059
13	H	0.043
14	H	0.049
15	H	0.192

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

	x	y	z	Total
	0.907	0.902	0.912	1.571
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.841	0.478	1.851
y	0.478	-33.903	-0.533
z	1.851	-0.533	-33.719

Traceless
	x	y	z
x	4.970	0.478	1.851
y	0.478	-2.623	-0.533
z	1.851	-0.533	-2.347

Polar
3z²-r²	-4.694
x²-y²	5.062
xy	0.478
xz	1.851
yz	-0.533

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

	x	y	z
x	8.688	0.077	0.124
y	0.077	7.243	-0.019
z	0.124	-0.019	6.963

<r²> (average value of r²) Å²

<r²>	168.819
(<r²>)^1/2	12.993

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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