CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G**

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 HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-194.145869
Energy at 298.15K
HF Energy	-194.145869
Nuclear repulsion energy	133.067494

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 HSEh1PBE/6-31G**

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	3895	3717	21.84	114.38	0.30	0.46
2	A	3167	3022	21.30	40.86	0.75	0.86
3	A	3142	2998	42.64	54.42	0.61	0.76
4	A	3110	2967	19.65	87.67	0.73	0.85
5	A	3066	2926	40.18	107.01	0.08	0.14
6	A	3064	2924	26.16	106.86	0.03	0.05
7	A	3024	2885	61.93	85.87	0.75	0.85
8	A	2987	2851	67.73	102.74	0.12	0.21
9	A	1536	1466	3.74	7.05	0.66	0.79
10	A	1521	1451	7.93	9.42	0.75	0.86
11	A	1504	1436	7.57	21.69	0.75	0.86
12	A	1487	1419	3.06	17.42	0.75	0.86
13	A	1467	1400	4.36	2.28	0.52	0.69
14	A	1422	1357	4.81	3.86	0.75	0.85
15	A	1382	1319	1.11	1.51	0.75	0.85
16	A	1334	1273	25.77	15.89	0.74	0.85
17	A	1279	1221	1.49	10.19	0.75	0.85
18	A	1257	1199	42.80	5.12	0.68	0.81
19	A	1171	1117	8.51	1.21	0.42	0.59
20	A	1150	1097	19.83	3.87	0.55	0.71
21	A	1087	1037	37.02	2.92	0.72	0.83
22	A	1007	961	39.94	4.19	0.75	0.86
23	A	932	889	2.87	0.31	0.67	0.80
24	A	886	846	2.39	9.31	0.19	0.32
25	A	778	742	0.67	0.51	0.60	0.75
26	A	483	460	7.84	0.25	0.50	0.66
27	A	331	316	10.44	0.45	0.57	0.73
28	A	261	249	114.31	4.36	0.74	0.85
29	A	226	216	2.41	0.08	0.61	0.76
30	A	151	144	7.56	0.12	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24052.3 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 22953.1 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 HSEh1PBE/6-31G**

A	B	C
0.48077	0.17300	0.14576

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.515	0.128
C2	-0.632	0.644	-0.285
C3	0.768	0.541	0.289
O4	1.368	-0.635	-0.219
H5	-2.520	-0.434	-0.327
H6	-1.661	-0.542	1.215
H7	-1.087	-1.467	-0.178
H8	-0.551	0.685	-1.378
H9	-1.066	1.599	0.036
H10	0.711	0.516	1.390
H11	1.349	1.436	0.012
H12	2.230	-0.734	0.195

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5227	2.5330	2.9200	1.0940	1.0959	1.0927	2.1598	2.1661	2.7696	3.4784	3.7653
C2	1.5227		1.5168	2.3751	2.1750	2.1721	2.1618	1.0967	1.0971	2.1510	2.1539	3.2126
C3	2.5330	1.5168		1.4143	3.4848	2.8165	2.7729	2.1308	2.1327	1.1034	1.1021	1.9419
O4	2.9200	2.3751	1.4143		3.8952	3.3531	2.5925	2.6021	3.3138	2.0845	2.0838	0.9612
H5	1.0940	2.1750	3.4848	3.8952		1.7687	1.7727	2.4973	2.5259	3.7802	4.3108	4.7881
H6	1.0959	2.1721	2.8165	3.3531	1.7687		1.7684	3.0765	2.5157	2.6027	3.7972	4.0268
H7	1.0927	2.1618	2.7729	2.5925	1.7727	1.7684		2.5213	3.0731	3.1017	3.7939	3.4169
H8	2.1598	1.0967	2.1308	2.6021	2.4973	3.0765	2.5213		1.7606	3.0473	2.4714	3.4965
H9	2.1661	1.0971	2.1327	3.3138	2.5259	2.5157	3.0731	1.7606		2.4831	2.4206	4.0414
H10	2.7696	2.1510	1.1034	2.0845	3.7802	2.6027	3.1017	3.0473	2.4831		1.7755	2.3015
H11	3.4784	2.1539	1.1021	2.0838	4.3108	3.7972	3.7939	2.4714	2.4206	1.7755		2.3495
H12	3.7653	3.2126	1.9419	0.9612	4.7881	4.0268	3.4169	3.4965	4.0414	2.3015	2.3495

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	112.897	C1	C2	H8	110.023
C1	C2	H9	110.497	C2	C1	H5	111.392
C2	C1	H6	111.045	C2	C1	H7	110.413
C2	C3	O4	108.204	C2	C3	H10	109.349
C2	C3	H11	109.647	C3	C2	H8	108.162
C3	C2	H9	108.288	C3	O4	H12	108.156
O4	C3	H10	111.184	O4	C3	H11	111.206
H5	C1	H6	107.736	H5	C1	H7	108.323
H6	C1	H7	107.797	H8	C2	H9	106.753
H10	C3	H11	107.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.389
2	C	-0.251
3	C	0.008
4	O	-0.546
5	H	0.125
6	H	0.120
7	H	0.154
8	H	0.137
9	H	0.120
10	H	0.100
11	H	0.103
12	H	0.319

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

	x	y	z	Total
	0.788	0.806	0.983	1.496
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.358	-0.318	2.001
y	-0.318	-26.682	-0.597
z	2.001	-0.597	-26.465

Traceless
	x	y	z
x	4.216	-0.318	2.001
y	-0.318	-2.270	-0.597
z	2.001	-0.597	-1.946

Polar
3z²-r²	-3.892
x²-y²	4.324
xy	-0.318
xz	2.001
yz	-0.597

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

	x	y	z
x	6.060	0.001	0.129
y	0.001	5.376	0.020
z	0.129	0.020	5.103

<r²> (average value of r²) Å²

<r²>	94.228
(<r²>)^1/2	9.707

	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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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