CCCBDB calculation results Page

using model chemistry: PBEPBE/daug-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 PBEPBE/daug-cc-pVDZ

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

Geometric Data calculated at PBEPBE/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-194.125411
Energy at 298.15K
HF Energy	-194.125411
Nuclear repulsion energy	131.577728

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 PBEPBE/daug-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	3719	3719	21.89	126.28	0.22	0.36
2	A	3063	3063	23.44	41.69	0.75	0.85
3	A	3043	3043	43.96	58.58	0.56	0.71
4	A	3011	3011	17.93	93.82	0.71	0.83
5	A	2972	2972	59.34	97.75	0.09	0.16
6	A	2967	2967	18.28	246.72	0.01	0.01
7	A	2942	2942	38.31	106.62	0.75	0.85
8	A	2903	2903	68.96	155.20	0.07	0.13
9	A	1440	1440	2.13	3.73	0.66	0.80
10	A	1431	1431	8.50	1.93	0.73	0.85
11	A	1418	1418	7.57	7.34	0.74	0.85
12	A	1398	1398	3.25	7.62	0.75	0.86
13	A	1376	1376	3.71	0.49	0.50	0.67
14	A	1338	1338	4.48	0.38	0.69	0.82
15	A	1305	1305	0.78	0.86	0.69	0.82
16	A	1268	1268	18.88	4.77	0.75	0.86
17	A	1211	1211	0.62	3.52	0.70	0.82
18	A	1198	1198	26.23	3.05	0.16	0.28
19	A	1109	1109	3.07	1.71	0.18	0.31
20	A	1076	1076	23.11	3.37	0.51	0.67
21	A	1045	1045	23.69	2.73	0.72	0.84
22	A	946	946	58.05	2.62	0.73	0.85
23	A	883	883	1.75	0.35	0.41	0.58
24	A	852	852	1.12	10.84	0.09	0.16
25	A	735	735	0.84	0.22	0.54	0.70
26	A	459	459	7.31	0.27	0.40	0.57
27	A	316	316	8.29	0.51	0.40	0.57
28	A	248	248	91.86	1.89	0.72	0.83
29	A	208	208	1.86	0.09	0.36	0.53
30	A	130	130	8.13	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23004.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23004.6 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 PBEPBE/daug-cc-pVDZ

A	B	C
0.47650	0.16739	0.14199

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

Geometric Data calculated at PBEPBE/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.554	-0.515	0.130
C2	-0.636	0.636	-0.295
C3	0.766	0.548	0.296
O4	1.401	-0.638	-0.218
H5	-2.558	-0.410	-0.321
H6	-1.679	-0.537	1.230
H7	-1.137	-1.488	-0.184
H8	-0.548	0.666	-1.399
H9	-1.071	1.607	0.015
H10	0.705	0.505	1.407
H11	1.350	1.453	0.019
H12	2.281	-0.711	0.188

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5325	2.5579	2.9779	1.1052	1.1071	1.1041	2.1780	2.1793	2.7888	3.5096	3.8408
C2	1.5325		1.5247	2.4035	2.1884	2.1885	2.1849	1.1079	1.1082	2.1712	2.1701	3.2493
C3	2.5579	1.5247		1.4393	3.5143	2.8333	2.8277	2.1485	2.1394	1.1134	1.1118	1.9723
O4	2.9779	2.4035	1.4393		3.9665	3.4041	2.6763	2.6250	3.3469	2.1049	2.1041	0.9721
H5	1.1052	2.1884	3.5143	3.9665		1.7870	1.7886	2.5220	2.5287	3.8043	4.3425	4.8750
H6	1.1071	2.1885	2.8333	3.4041	1.7870		1.7874	3.1042	2.5383	2.6080	3.8208	4.0982
H7	1.1041	2.1849	2.8277	2.6763	1.7886	1.7874		2.5416	3.1019	3.1459	3.8562	3.5247
H8	2.1780	1.1079	2.1485	2.6250	2.5220	3.1042	2.5416		1.7779	3.0776	2.4965	3.5237
H9	2.1793	1.1082	2.1394	3.3469	2.5287	2.5383	3.1019	1.7779		2.5111	2.4257	4.0790
H10	2.7888	2.1712	1.1134	2.1049	3.8043	2.6080	3.1459	3.0776	2.5111		1.8001	2.3343
H11	3.5096	2.1701	1.1118	2.1041	4.3425	3.8208	3.8562	2.4965	2.4257	1.8001		2.3614
H12	3.8408	3.2493	1.9723	0.9721	4.8750	4.0982	3.5247	3.5237	4.0790	2.3343	2.3614

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	113.578	C1	C2	H8	110.116
C1	C2	H9	110.198	C2	C1	H5	111.097
C2	C1	H6	110.986	C2	C1	H7	110.881
C2	C3	O4	108.332	C2	C3	H10	109.796
C2	C3	H11	109.803	C3	C2	H8	108.354
C3	C2	H9	107.635	C3	O4	H12	108.185
O4	C3	H10	110.441	O4	C3	H11	110.478
H5	C1	H6	107.756	H5	C1	H7	108.113
H6	C1	H7	107.869	H8	C2	H9	106.694
H10	C3	H11	107.990

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.842
2	C	0.302
3	C	2.190
4	O	-0.714
5	H	-0.353
6	H	-0.217
7	H	-0.147
8	H	-0.457
9	H	-0.688
10	H	-0.555
11	H	-0.646
12	H	0.443

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

	x	y	z	Total
	0.570	0.934	0.915	1.426
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.687	-0.148	1.994
y	-0.148	-27.852	-0.537
z	1.994	-0.537	-27.482

Traceless
	x	y	z
x	3.980	-0.148	1.994
y	-0.148	-2.267	-0.537
z	1.994	-0.537	-1.713

Polar
3z²-r²	-3.426
x²-y²	4.165
xy	-0.148
xz	1.994
yz	-0.537

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

	x	y	z
x	7.888	0.098	0.073
y	0.098	7.132	-0.010
z	0.073	-0.010	6.696

<r²> (average value of r²) Å²

<r²>	97.008
(<r²>)^1/2	9.849

	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: PBEPBE/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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