CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/TZVP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B3LYPultrafine/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-194.431053
Energy at 298.15K
HF Energy	-194.431053
Nuclear repulsion energy	132.362389

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3824	3684	26.13	117.49	0.28	0.43
2	A	3114	3000	25.77	38.87	0.74	0.85
3	A	3088	2975	52.38	60.87	0.53	0.69
4	A	3059	2947	23.85	86.02	0.72	0.84
5	A	3029	2918	11.67	230.18	0.01	0.02
6	A	3029	2918	65.93	56.07	0.27	0.43
7	A	3001	2891	43.34	95.77	0.75	0.86
8	A	2971	2863	63.52	126.68	0.10	0.19
9	A	1524	1468	3.29	5.51	0.65	0.79
10	A	1512	1457	7.44	5.23	0.75	0.86
11	A	1499	1444	8.34	12.66	0.75	0.86
12	A	1480	1426	2.74	12.62	0.75	0.86
13	A	1452	1398	4.06	2.39	0.24	0.39
14	A	1416	1364	3.72	0.69	0.73	0.84
15	A	1388	1337	1.42	1.38	0.73	0.85
16	A	1328	1279	15.16	11.81	0.73	0.84
17	A	1275	1229	0.21	7.28	0.75	0.86
18	A	1244	1199	38.68	3.23	0.61	0.75
19	A	1161	1119	5.10	0.92	0.14	0.25
20	A	1115	1074	4.25	3.93	0.60	0.75
21	A	1061	1022	46.70	3.20	0.64	0.78
22	A	981	945	54.62	4.39	0.75	0.86
23	A	930	896	3.06	0.57	0.75	0.86
24	A	861	830	1.75	10.06	0.15	0.26
25	A	776	748	1.16	0.51	0.65	0.79
26	A	478	461	9.27	0.27	0.53	0.69
27	A	328	316	6.82	0.41	0.33	0.49
28	A	246	237	117.76	2.82	0.74	0.85
29	A	223	215	3.23	0.07	0.40	0.57
30	A	144	138	9.33	0.15	0.69	0.81

Unscaled Zero Point Vibrational Energy (zpe) 23767.2 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 22897.4 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 B3LYPultrafine/TZVP

A	B	C
0.48267	0.16869	0.14299

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.550	-0.515	0.128
C2	-0.635	0.636	-0.291
C3	0.765	0.545	0.294
O4	1.397	-0.633	-0.216
H5	-2.540	-0.412	-0.320
H6	-1.678	-0.539	1.214
H7	-1.134	-1.474	-0.182
H8	-0.551	0.671	-1.381
H9	-1.068	1.592	0.022
H10	0.706	0.506	1.390
H11	1.340	1.438	0.019
H12	2.268	-0.715	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5286	2.5506	2.9691	1.0920	1.0937	1.0903	2.1635	2.1636	2.7788	3.4891	3.8238
C2	1.5286		1.5197	2.3969	2.1745	2.1757	2.1710	1.0940	1.0949	2.1545	2.1538	3.2374
C3	2.5506	1.5197		1.4306	3.4948	2.8259	2.8118	2.1340	2.1279	1.0989	1.0976	1.9645
O4	2.9691	2.3969	1.4306		3.9447	3.3922	2.6675	2.6182	3.3289	2.0870	2.0853	0.9625
H5	1.0920	2.1745	3.4948	3.9447		1.7647	1.7673	2.5007	2.5101	3.7821	4.3117	4.8445
H6	1.0937	2.1757	2.8259	3.3922	1.7647		1.7656	3.0771	2.5168	2.6083	3.8003	4.0820
H7	1.0903	2.1710	2.8118	2.6675	1.7673	1.7656		2.5257	3.0732	3.1268	3.8263	3.5056
H8	2.1635	1.0940	2.1340	2.6182	2.5007	3.0771	2.5257		1.7560	3.0480	2.4750	3.5105
H9	2.1636	1.0949	2.1279	3.3289	2.5101	2.5168	3.0732	1.7560		2.4893	2.4122	4.0591
H10	2.7788	2.1545	1.0989	2.0870	3.7821	2.6083	3.1268	3.0480	2.4893		1.7754	2.3210
H11	3.4891	2.1538	1.0976	2.0853	4.3117	3.8003	3.8263	2.4750	2.4122	1.7754		2.3505
H12	3.8238	3.2374	1.9645	0.9625	4.8445	4.0820	3.5056	3.5105	4.0591	2.3210	2.3505

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.597	C1	C2	H8	110.062
C1	C2	H9	110.018	C2	C1	H5	111.059
C2	C1	H6	111.044	C2	C1	H7	110.877
C2	C3	O4	108.634	C2	C3	H10	109.680
C2	C3	H11	109.702	C3	C2	H8	108.369
C3	C2	H9	107.843	C3	O4	H12	108.776
O4	C3	H10	110.508	O4	C3	H11	110.450
H5	C1	H6	107.678	H5	C1	H7	108.163
H6	C1	H7	107.880	H8	C2	H9	106.694
H10	C3	H11	107.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.356
2	C	-0.162
3	C	-0.114
4	O	-0.391
5	H	0.118
6	H	0.096
7	H	0.135
8	H	0.110
9	H	0.101
10	H	0.094
11	H	0.105
12	H	0.263

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

	x	y	z	Total
	0.709	1.017	1.042	1.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.136	-0.092	2.129
y	-0.092	-27.645	-0.619
z	2.129	-0.619	-27.245

Traceless
	x	y	z
x	4.308	-0.092	2.129
y	-0.092	-2.454	-0.619
z	2.129	-0.619	-1.854

Polar
3z²-r²	-3.708
x²-y²	4.509
xy	-0.092
xz	2.129
yz	-0.619

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

	x	y	z
x	6.799	0.056	0.100
y	0.056	6.131	0.013
z	0.100	0.013	5.806

<r²> (average value of r²) Å²

<r²>	96.068
(<r²>)^1/2	9.801

	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 C3H7OH (1-Propanol)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)