CCCBDB calculation results Page

using model chemistry: B3PW91/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 B3PW91/daug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/daug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/daug-cc-pVDZ

	hartrees
Energy at 0K	-194.311684
Energy at 298.15K
HF Energy	-194.311684
Nuclear repulsion energy	132.353721

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 B3PW91/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	3861	3861	31.98	109.93	0.22	0.36
2	A	3134	3134	25.36	36.72	0.75	0.86
3	A	3113	3113	47.10	55.02	0.57	0.72
4	A	3083	3083	18.58	86.36	0.71	0.83
5	A	3044	3044	60.33	135.13	0.06	0.11
6	A	3036	3036	27.65	185.85	0.01	0.03
7	A	3023	3023	27.17	95.53	0.70	0.82
8	A	2984	2984	65.86	135.15	0.07	0.14
9	A	1491	1491	2.42	3.47	0.69	0.81
10	A	1478	1478	9.00	1.66	0.75	0.86
11	A	1465	1465	7.44	6.70	0.74	0.85
12	A	1448	1448	2.88	7.30	0.74	0.85
13	A	1428	1428	3.54	0.53	0.25	0.39
14	A	1389	1389	4.49	0.39	0.75	0.85
15	A	1353	1353	0.72	0.77	0.68	0.81
16	A	1310	1310	20.94	4.82	0.74	0.85
17	A	1257	1257	1.59	3.23	0.70	0.82
18	A	1236	1236	32.06	1.91	0.20	0.33
19	A	1147	1147	5.07	1.48	0.14	0.24
20	A	1118	1118	26.44	3.73	0.48	0.65
21	A	1076	1076	26.41	2.70	0.70	0.82
22	A	984	984	49.18	2.86	0.72	0.84
23	A	912	912	1.82	0.26	0.47	0.64
24	A	874	874	1.35	11.38	0.09	0.16
25	A	760	760	0.72	0.25	0.40	0.57
26	A	472	472	7.66	0.25	0.46	0.63
27	A	323	323	9.06	0.40	0.36	0.53
28	A	255	255	99.11	1.55	0.72	0.84
29	A	216	216	1.90	0.07	0.38	0.55
30	A	135	135	7.46	0.14	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23701.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23701.9 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 B3PW91/daug-cc-pVDZ

A	B	C
0.48321	0.16891	0.14331

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

Geometric Data calculated at B3PW91/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.549	-0.512	0.128
C2	-0.633	0.634	-0.291
C3	0.765	0.542	0.294
O4	1.393	-0.633	-0.216
H5	-2.547	-0.402	-0.318
H6	-1.672	-0.540	1.221
H7	-1.139	-1.478	-0.190
H8	-0.549	0.668	-1.388
H9	-1.064	1.598	0.023
H10	0.709	0.502	1.397
H11	1.345	1.439	0.016
H12	2.267	-0.712	0.179

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5260	2.5483	2.9650	1.0982	1.0999	1.0969	2.1658	2.1672	2.7810	3.4920	3.8217
C2	1.5260		1.5184	2.3912	2.1762	2.1782	2.1745	1.1004	1.1009	2.1600	2.1574	3.2317
C3	2.5483	1.5184		1.4261	3.4975	2.8233	2.8177	2.1377	2.1292	1.1051	1.1037	1.9597
O4	2.9650	2.3912	1.4261		3.9481	3.3865	2.6696	2.6152	3.3271	2.0868	2.0857	0.9618
H5	1.0982	2.1762	3.4975	3.9481		1.7751	1.7768	2.5060	2.5124	3.7885	4.3179	4.8491
H6	1.0999	2.1782	2.8233	3.3865	1.7751		1.7759	3.0864	2.5249	2.6048	3.8041	4.0782
H7	1.0969	2.1745	2.8177	2.6696	1.7768	1.7759		2.5278	3.0840	3.1384	3.8369	3.5103
H8	2.1658	1.1004	2.1377	2.6152	2.5060	3.0864	2.5278		1.7659	3.0596	2.4803	3.5056
H9	2.1672	1.1009	2.1292	3.3271	2.5124	2.5249	3.0840	1.7659		2.4960	2.4138	4.0562
H10	2.7810	2.1600	1.1051	2.0868	3.7885	2.6048	3.1384	3.0596	2.4960		1.7857	2.3203
H11	3.4920	2.1574	1.1037	2.0857	4.3179	3.8041	3.8369	2.4803	2.4138	1.7857		2.3463
H12	3.8217	3.2317	1.9597	0.9618	4.8491	4.0782	3.5103	3.5056	4.0562	2.3203	2.3463

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	113.660	C1	C2	H8	110.043
C1	C2	H9	110.122	C2	C1	H5	111.003
C2	C1	H6	111.061	C2	C1	H7	110.947
C2	C3	O4	108.562	C2	C3	H10	109.837
C2	C3	H11	109.711	C3	C2	H8	108.374
C3	C2	H9	107.691	C3	O4	H12	108.749
O4	C3	H10	110.421	O4	C3	H11	110.415
H5	C1	H6	107.723	H5	C1	H7	108.084
H6	C1	H7	107.882	H8	C2	H9	106.683
H10	C3	H11	107.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.723
2	C	0.181
3	C	2.110
4	O	-0.793
5	H	-0.299
6	H	-0.202
7	H	-0.112
8	H	-0.399
9	H	-0.607
10	H	-0.486
11	H	-0.574
12	H	0.458

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

	x	y	z	Total
	0.602	0.957	0.944	1.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.205	-0.126	1.996
y	-0.126	-27.412	-0.551
z	1.996	-0.551	-27.008

Traceless
	x	y	z
x	4.005	-0.126	1.996
y	-0.126	-2.305	-0.551
z	1.996	-0.551	-1.699

Polar
3z²-r²	-3.399
x²-y²	4.207
xy	-0.126
xz	1.996
yz	-0.551

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

	x	y	z
x	7.428	0.092	0.071
y	0.092	6.729	-0.008
z	0.071	-0.008	6.318

<r²> (average value of r²) Å²

<r²>	95.922
(<r²>)^1/2	9.794

	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: B3PW91/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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