CCCBDB calculation results Page

using model chemistry: B1B95/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 B1B95/daug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/daug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/daug-cc-pVDZ

	hartrees
Energy at 0K	-194.276585
Energy at 298.15K
HF Energy	-194.276585
Nuclear repulsion energy	132.978980

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 B1B95/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	3895	3895	35.93	110.21	0.22	0.36
2	A	3158	3158	24.29	36.94	0.75	0.86
3	A	3137	3137	46.69	53.41	0.56	0.72
4	A	3109	3109	17.42	88.46	0.71	0.83
5	A	3069	3069	60.76	139.94	0.06	0.11
6	A	3059	3059	28.54	180.49	0.01	0.03
7	A	3049	3049	24.38	95.76	0.69	0.82
8	A	3009	3009	64.81	135.14	0.08	0.14
9	A	1496	1496	2.43	3.54	0.69	0.82
10	A	1482	1482	9.38	1.46	0.75	0.86
11	A	1468	1468	7.06	6.82	0.75	0.86
12	A	1451	1451	2.72	7.48	0.74	0.85
13	A	1434	1434	3.25	0.61	0.22	0.36
14	A	1394	1394	4.77	0.46	0.73	0.85
15	A	1354	1354	0.65	0.80	0.70	0.82
16	A	1313	1313	21.61	4.94	0.74	0.85
17	A	1261	1261	1.73	3.15	0.70	0.82
18	A	1237	1237	33.89	1.93	0.21	0.35
19	A	1152	1152	6.78	1.41	0.15	0.26
20	A	1129	1129	31.29	3.97	0.44	0.62
21	A	1084	1084	22.81	2.88	0.72	0.84
22	A	990	990	45.90	2.70	0.73	0.85
23	A	912	912	1.73	0.31	0.30	0.46
24	A	884	884	1.44	11.52	0.09	0.16
25	A	760	760	0.69	0.24	0.44	0.61
26	A	472	472	7.54	0.24	0.47	0.64
27	A	320	320	10.37	0.38	0.41	0.58
28	A	257	257	97.89	1.49	0.72	0.84
29	A	220	220	2.74	0.05	0.48	0.64
30	A	135	135	7.88	0.12	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23844.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23844.4 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 B1B95/daug-cc-pVDZ

A	B	C
0.48276	0.17208	0.14528

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

Geometric Data calculated at B1B95/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.514	0.127
C2	-0.632	0.638	-0.287
C3	0.763	0.544	0.290
O4	1.376	-0.634	-0.214
H5	-2.529	-0.416	-0.315
H6	-1.651	-0.547	1.217
H7	-1.109	-1.470	-0.194
H8	-0.551	0.678	-1.381
H9	-1.066	1.594	0.033
H10	0.709	0.508	1.390
H11	1.345	1.434	0.008
H12	2.249	-0.721	0.173

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5201	2.5324	2.9310	1.0948	1.0966	1.0937	2.1583	2.1615	2.7685	3.4767	3.7874
C2	1.5201		1.5130	2.3787	2.1700	2.1695	2.1639	1.0970	1.0974	2.1521	2.1517	3.2193
C3	2.5324	1.5130		1.4206	3.4816	2.8060	2.7920	2.1299	2.1246	1.1017	1.1002	1.9556
O4	2.9310	2.3787	1.4206		3.9126	3.3495	2.6226	2.6066	3.3151	2.0794	2.0792	0.9588
H5	1.0948	2.1700	3.4816	3.9126		1.7705	1.7727	2.4989	2.5101	3.7744	4.3049	4.8126
H6	1.0966	2.1695	2.8060	3.3495	1.7705		1.7709	3.0755	2.5160	2.5910	3.7896	4.0411
H7	1.0937	2.1639	2.7920	2.6226	1.7727	1.7709		2.5166	3.0732	3.1194	3.8073	3.4604
H8	2.1583	1.0970	2.1299	2.6066	2.4989	3.0755	2.5166		1.7618	3.0488	2.4688	3.4943
H9	2.1615	1.0974	2.1246	3.3151	2.5101	2.5160	3.0732	1.7618		2.4846	2.4168	4.0462
H10	2.7685	2.1521	1.1017	2.0794	3.7744	2.5910	3.1194	3.0488	2.4846		1.7809	2.3165
H11	3.4767	2.1517	1.1002	2.0792	4.3049	3.7896	3.8073	2.4688	2.4168	1.7809		2.3423
H12	3.7874	3.2193	1.9556	0.9588	4.8126	4.0411	3.4604	3.4943	4.0462	2.3165	2.3423

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	113.216	C1	C2	H8	110.063
C1	C2	H9	110.291	C2	C1	H5	111.127
C2	C1	H6	110.981	C2	C1	H7	110.709
C2	C3	O4	108.318	C2	C3	H10	109.793
C2	C3	H11	109.852	C3	C2	H8	108.332
C3	C2	H9	107.894	C3	O4	H12	108.997
O4	C3	H10	110.420	O4	C3	H11	110.494
H5	C1	H6	107.794	H5	C1	H7	108.193
H6	C1	H7	107.906	H8	C2	H9	106.812
H10	C3	H11	107.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.900
2	C	0.244
3	C	2.271
4	O	-0.783
5	H	-0.345
6	H	-0.268
7	H	-0.166
8	H	-0.447
9	H	-0.661
10	H	-0.551
11	H	-0.638
12	H	0.444

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

	x	y	z	Total
	0.630	0.953	0.935	1.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.180	-0.172	1.953
y	-0.172	-27.409	-0.549
z	1.953	-0.549	-27.027

Traceless
	x	y	z
x	4.038	-0.172	1.953
y	-0.172	-2.305	-0.549
z	1.953	-0.549	-1.732

Polar
3z²-r²	-3.465
x²-y²	4.228
xy	-0.172
xz	1.953
yz	-0.549

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

	x	y	z
x	7.360	0.095	0.072
y	0.095	6.680	-0.010
z	0.072	-0.010	6.270

<r²> (average value of r²) Å²

<r²>	94.895
(<r²>)^1/2	9.741

	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: B1B95/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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