CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31+G**

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 PBE1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-194.139819
Energy at 298.15K
HF Energy	-194.139819
Nuclear repulsion energy	132.810409

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 PBE1PBE/6-31+G**

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	3908	3734	36.12	103.12	0.26	0.41
2	A	3160	3019	20.66	42.02	0.75	0.86
3	A	3137	2997	43.21	59.16	0.59	0.74
4	A	3106	2967	18.96	90.21	0.74	0.85
5	A	3064	2927	48.42	156.91	0.05	0.09
6	A	3060	2923	36.96	115.71	0.04	0.07
7	A	3042	2906	32.72	104.46	0.72	0.84
8	A	3003	2869	68.10	120.14	0.10	0.18
9	A	1522	1454	3.34	4.97	0.74	0.85
10	A	1510	1443	10.72	4.64	0.75	0.86
11	A	1496	1429	10.47	11.86	0.75	0.86
12	A	1478	1412	3.86	10.74	0.72	0.84
13	A	1450	1385	3.86	1.71	0.17	0.29
14	A	1416	1353	5.83	1.15	0.71	0.83
15	A	1376	1315	1.21	1.05	0.74	0.85
16	A	1325	1266	19.39	9.64	0.74	0.85
17	A	1275	1218	0.96	5.26	0.74	0.85
18	A	1242	1186	41.36	2.91	0.53	0.69
19	A	1163	1111	7.52	0.64	0.13	0.23
20	A	1137	1086	25.10	4.99	0.48	0.65
21	A	1083	1035	35.72	3.69	0.66	0.80
22	A	1002	957	47.06	3.80	0.74	0.85
23	A	927	886	2.53	0.24	0.70	0.82
24	A	882	843	2.25	9.41	0.15	0.27
25	A	775	740	0.76	0.36	0.61	0.76
26	A	480	458	8.99	0.22	0.54	0.70
27	A	328	314	10.47	0.40	0.34	0.51
28	A	257	246	128.61	1.57	0.75	0.86
29	A	223	213	2.04	0.04	0.52	0.69
30	A	144	138	9.23	0.11	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23986.0 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 22913.8 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 PBE1PBE/6-31+G**

A	B	C
0.48279	0.17118	0.14471

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.537	-0.514	0.127
C2	-0.633	0.639	-0.288
C3	0.765	0.542	0.292
O4	1.380	-0.632	-0.216
H5	-2.533	-0.416	-0.318
H6	-1.660	-0.546	1.216
H7	-1.114	-1.471	-0.191
H8	-0.550	0.678	-1.381
H9	-1.066	1.596	0.030
H10	0.708	0.504	1.392
H11	1.346	1.434	0.015
H12	2.254	-0.724	0.174

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5237	2.5383	2.9399	1.0946	1.0964	1.0934	2.1615	2.1645	2.7708	3.4820	3.7977
C2	1.5237		1.5164	2.3821	2.1736	2.1736	2.1666	1.0971	1.0977	2.1536	2.1540	3.2258
C3	2.5383	1.5164		1.4194	3.4877	2.8143	2.7954	2.1323	2.1294	1.1021	1.1006	1.9578
O4	2.9399	2.3821	1.4194		3.9201	3.3618	2.6314	2.6076	3.3185	2.0802	2.0797	0.9612
H5	1.0946	2.1736	3.4877	3.9201		1.7694	1.7724	2.5021	2.5141	3.7776	4.3104	4.8219
H6	1.0964	2.1736	2.8143	3.3618	1.7694		1.7699	3.0789	2.5200	2.5966	3.7956	4.0549
H7	1.0934	2.1666	2.7954	2.6314	1.7724	1.7699		2.5205	3.0754	3.1184	3.8124	3.4693
H8	2.1615	1.0971	2.1323	2.6076	2.5021	3.0789	2.5205		1.7615	3.0500	2.4728	3.4991
H9	2.1645	1.0977	2.1294	3.3185	2.5141	2.5200	3.0754	1.7615		2.4890	2.4181	4.0533
H10	2.7708	2.1536	1.1021	2.0802	3.7776	2.5966	3.1184	3.0500	2.4890		1.7805	2.3200
H11	3.4820	2.1540	1.1006	2.0797	4.3104	3.7956	3.8124	2.4728	2.4181	1.7805		2.3465
H12	3.7977	3.2258	1.9578	0.9612	4.8219	4.0549	3.4693	3.4991	4.0533	2.3200	2.3465

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	113.221	C1	C2	H8	110.065
C1	C2	H9	110.269	C2	C1	H5	111.176
C2	C1	H6	111.069	C2	C1	H7	110.691
C2	C3	O4	108.416	C2	C3	H10	109.646
C2	C3	H11	109.763	C3	C2	H8	108.275
C3	C2	H9	108.017	C3	O4	H12	109.137
O4	C3	H10	110.547	O4	C3	H11	110.595
H5	C1	H6	107.721	H5	C1	H7	108.199
H6	C1	H7	107.848	H8	C2	H9	106.758
H10	C3	H11	107.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.557
2	C	-0.236
3	C	-0.171
4	O	-0.532
5	H	0.164
6	H	0.160
7	H	0.193
8	H	0.180
9	H	0.163
10	H	0.139
11	H	0.141
12	H	0.354

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

	x	y	z	Total
	0.718	1.042	1.064	1.653
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.835	-0.112	2.172
y	-0.112	-27.505	-0.626
z	2.172	-0.626	-27.142

Traceless
	x	y	z
x	4.488	-0.112	2.172
y	-0.112	-2.516	-0.626
z	2.172	-0.626	-1.972

Polar
3z²-r²	-3.944
x²-y²	4.670
xy	-0.112
xz	2.172
yz	-0.626

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

	x	y	z
x	6.596	0.059	0.070
y	0.059	6.016	-0.012
z	0.070	-0.012	5.708

<r²> (average value of r²) Å²

<r²>	95.159
(<r²>)^1/2	9.755

	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: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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