CCCBDB calculation results Page

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-194.145298
Energy at 298.15K
HF Energy	-194.145298
Nuclear repulsion energy	132.927561

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/cc-pVDZ

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	3854	3707	32.44	111.44	0.30	0.46
2	A	3158	3038	18.55	48.49	0.75	0.86
3	A	3134	3015	38.96	60.89	0.61	0.76
4	A	3098	2980	20.59	101.80	0.72	0.84
5	A	3055	2939	26.07	196.32	0.03	0.07
6	A	3052	2936	45.17	58.22	0.08	0.15
7	A	3011	2897	60.40	102.37	0.75	0.85
8	A	2974	2861	69.38	121.85	0.11	0.20
9	A	1497	1440	3.07	6.59	0.67	0.80
10	A	1483	1427	8.81	6.63	0.74	0.85
11	A	1463	1407	7.43	18.09	0.75	0.85
12	A	1452	1397	3.76	7.86	0.64	0.78
13	A	1449	1393	1.45	8.17	0.74	0.85
14	A	1397	1344	4.90	2.56	0.75	0.86
15	A	1360	1308	0.77	1.32	0.75	0.86
16	A	1320	1270	27.81	11.14	0.74	0.85
17	A	1263	1215	4.49	8.82	0.73	0.84
18	A	1247	1199	34.17	3.03	0.55	0.71
19	A	1156	1112	12.40	0.72	0.32	0.48
20	A	1142	1099	22.28	3.74	0.57	0.72
21	A	1088	1046	25.43	3.10	0.73	0.85
22	A	1001	963	41.93	3.70	0.75	0.86
23	A	922	887	2.26	0.30	0.44	0.61
24	A	889	855	2.26	9.29	0.17	0.29
25	A	774	744	0.69	0.43	0.59	0.74
26	A	479	461	7.38	0.24	0.44	0.61
27	A	330	318	7.84	0.28	0.55	0.71
28	A	259	249	101.38	4.08	0.74	0.85
29	A	228	219	2.10	0.10	0.69	0.81
30	A	152	146	7.04	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23843.7 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 22935.2 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/cc-pVDZ

A	B	C
0.47940	0.17309	0.14589

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.514	0.128
C2	-0.631	0.644	-0.285
C3	0.769	0.541	0.289
O4	1.367	-0.635	-0.222
H5	-2.518	-0.447	-0.347
H6	-1.680	-0.529	1.220
H7	-1.070	-1.472	-0.158
H8	-0.547	0.681	-1.385
H9	-1.067	1.606	0.032
H10	0.712	0.515	1.397
H11	1.352	1.442	0.012
H12	2.223	-0.742	0.207

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5214	2.5320	2.9179	1.1005	1.1028	1.0997	2.1633	2.1715	2.7721	3.4830	3.7583
C2	1.5214		1.5158	2.3720	2.1807	2.1776	2.1640	1.1037	1.1035	2.1560	2.1579	3.2098
C3	2.5320	1.5158		1.4139	3.4903	2.8301	2.7621	2.1331	2.1385	1.1102	1.1087	1.9404
O4	2.9179	2.3720	1.4139		3.8910	3.3726	2.5770	2.5970	3.3181	2.0906	2.0895	0.9636
H5	1.1005	2.1807	3.4903	3.8910		1.7792	1.7838	2.4971	2.5423	3.7948	4.3214	4.7821
H6	1.1028	2.1776	2.8301	3.3726	1.7792		1.7782	3.0880	2.5194	2.6161	3.8132	4.0381
H7	1.0997	2.1640	2.7621	2.5770	1.7838	1.7782		2.5324	3.0837	3.0888	3.7925	3.3924
H8	2.1633	1.1037	2.1331	2.5970	2.4971	3.0880	2.5324		1.7699	3.0579	2.4766	3.4969
H9	2.1715	1.1035	2.1385	3.3181	2.5423	2.5194	3.0837	1.7699		2.4945	2.4253	4.0458
H10	2.7721	2.1560	1.1102	2.0906	3.7948	2.6161	3.0888	3.0579	2.4945		1.7857	2.2973
H11	3.4830	2.1579	1.1087	2.0895	4.3214	3.8132	3.7925	2.4766	2.4253	1.7857		2.3587
H12	3.7583	3.2098	1.9404	0.9636	4.7821	4.0381	3.3924	3.4969	4.0458	2.2973	2.3587

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	112.950	C1	C2	H8	109.968
C1	C2	H9	110.629	C2	C1	H5	111.539
C2	C1	H6	111.157	C2	C1	H7	110.264
C2	C3	O4	108.072	C2	C3	H10	109.404
C2	C3	H11	109.639	C3	C2	H8	108.006
C3	C2	H9	108.432	C3	O4	H12	107.902
O4	C3	H10	111.266	O4	C3	H11	111.275
H5	C1	H6	107.711	H5	C1	H7	108.346
H6	C1	H7	107.682	H8	C2	H9	106.621
H10	C3	H11	107.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.108
3	C	0.086
4	O	-0.274
5	H	0.037
6	H	0.035
7	H	0.055
8	H	0.043
9	H	0.029
10	H	0.018
11	H	0.020
12	H	0.145

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

	x	y	z	Total
	0.793	0.737	0.949	1.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.726	-0.421	1.925
y	-0.421	-26.834	-0.570
z	1.925	-0.570	-26.589

Traceless
	x	y	z
x	3.985	-0.421	1.925
y	-0.421	-2.176	-0.570
z	1.925	-0.570	-1.809

Polar
3z²-r²	-3.618
x²-y²	4.108
xy	-0.421
xz	1.925
yz	-0.570

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

	x	y	z
x	6.325	0.073	0.158
y	0.073	5.628	-0.011
z	0.158	-0.011	5.325

<r²> (average value of r²) Å²

<r²>	94.407
(<r²>)^1/2	9.716

	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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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