CCCBDB calculation results Page

using model chemistry: B3PW91/6-311+G(3df,2p)

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 B3PW91/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.355194
Energy at 298.15K
HF Energy	-194.355194
Nuclear repulsion energy	132.811129

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 B3PW91/6-311+G(3df,2p)

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	3887	3721	34.10	102.96	0.24	0.39
2	A	3120	2986	22.55	34.78	0.75	0.86
3	A	3098	2966	42.49	56.78	0.56	0.72
4	A	3065	2934	19.27	79.96	0.70	0.82
5	A	3031	2902	10.56	244.60	0.01	0.01
6	A	3031	2902	63.05	45.55	0.24	0.38
7	A	3004	2876	33.33	91.55	0.74	0.85
8	A	2972	2845	61.70	122.77	0.08	0.15
9	A	1513	1449	3.34	3.49	0.73	0.84
10	A	1502	1438	8.06	2.29	0.75	0.86
11	A	1489	1425	7.88	6.56	0.75	0.86
12	A	1471	1408	3.30	6.59	0.74	0.85
13	A	1442	1381	4.29	0.75	0.16	0.28
14	A	1404	1344	3.77	0.17	0.71	0.83
15	A	1372	1314	0.84	0.79	0.72	0.84
16	A	1319	1263	18.22	4.81	0.72	0.84
17	A	1269	1215	0.95	3.19	0.73	0.84
18	A	1240	1187	35.06	1.92	0.30	0.46
19	A	1157	1107	5.17	1.07	0.10	0.18
20	A	1123	1075	19.66	3.62	0.48	0.65
21	A	1071	1025	37.91	2.52	0.64	0.78
22	A	989	947	47.96	2.92	0.73	0.84
23	A	922	883	1.89	0.27	0.65	0.79
24	A	869	832	1.89	10.53	0.09	0.17
25	A	769	736	0.67	0.32	0.33	0.50
26	A	474	454	8.03	0.22	0.47	0.64
27	A	323	309	5.86	0.30	0.31	0.48
28	A	241	230	106.47	1.55	0.74	0.85
29	A	218	209	1.71	0.07	0.47	0.64
30	A	142	136	8.32	0.15	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23761.7 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 22747.1 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 B3PW91/6-311+G(3df,2p)

A	B	C
0.48740	0.16961	0.14405

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.546	-0.511	0.127
C2	-0.632	0.634	-0.290
C3	0.763	0.538	0.294
O4	1.393	-0.628	-0.217
H5	-2.536	-0.407	-0.320
H6	-1.673	-0.537	1.212
H7	-1.134	-1.471	-0.184
H8	-0.547	0.668	-1.380
H9	-1.061	1.591	0.020
H10	0.703	0.493	1.391
H11	1.339	1.433	0.027
H12	2.260	-0.713	0.180

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5227	2.5407	2.9606	1.0914	1.0931	1.0900	2.1585	2.1600	2.7681	3.4795	3.8119
C2	1.5227		1.5153	2.3864	2.1699	2.1708	2.1665	1.0940	1.0944	2.1515	2.1501	3.2252
C3	2.5407	1.5153		1.4199	3.4857	2.8160	2.8039	2.1299	2.1241	1.0989	1.0976	1.9548
O4	2.9606	2.3864	1.4199		3.9360	3.3835	2.6641	2.6064	3.3168	2.0771	2.0758	0.9583
H5	1.0914	2.1699	3.4857	3.9360		1.7634	1.7652	2.4972	2.5067	3.7721	4.3032	4.8321
H6	1.0931	2.1708	2.8160	3.3835	1.7634		1.7639	3.0729	2.5154	2.5960	3.7888	4.0704
H7	1.0900	2.1665	2.8039	2.6641	1.7652	1.7639		2.5203	3.0702	3.1165	3.8202	3.4973
H8	2.1585	1.0940	2.1299	2.6064	2.4972	3.0729	2.5203		1.7546	3.0452	2.4743	3.4962
H9	2.1600	1.0944	2.1241	3.3168	2.5067	2.5154	3.0702	1.7546		2.4900	2.4049	4.0460
H10	2.7681	2.1515	1.0989	2.0771	3.7721	2.5960	3.1165	3.0452	2.4900		1.7738	2.3117
H11	3.4795	2.1501	1.0976	2.0758	4.3032	3.7888	3.8202	2.4743	2.4049	1.7738		2.3409
H12	3.8119	3.2252	1.9548	0.9583	4.8321	4.0704	3.4973	3.4962	4.0460	2.3117	2.3409

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	113.509	C1	C2	H8	110.076
C1	C2	H9	110.167	C2	C1	H5	111.139
C2	C1	H6	111.111	C2	C1	H7	110.951
C2	C3	O4	108.749	C2	C3	H10	109.752
C2	C3	H11	109.722	C3	C2	H8	108.348
C3	C2	H9	107.876	C3	O4	H12	109.027
O4	C3	H10	110.456	O4	C3	H11	110.434
H5	C1	H6	107.656	H5	C1	H7	108.032
H6	C1	H7	107.799	H8	C2	H9	106.603
H10	C3	H11	107.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.426
2	C	-0.185
3	C	0.097
4	O	-0.602
5	H	0.122
6	H	0.135
7	H	0.148
8	H	0.140
9	H	0.126
10	H	0.123
11	H	0.107
12	H	0.215

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

	x	y	z	Total
	0.613	0.953	0.974	1.494
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.047	-0.119	2.059
y	-0.119	-27.296	-0.593
z	2.059	-0.593	-26.906

Traceless
	x	y	z
x	4.054	-0.119	2.059
y	-0.119	-2.319	-0.593
z	2.059	-0.593	-1.735

Polar
3z²-r²	-3.470
x²-y²	4.249
xy	-0.119
xz	2.059
yz	-0.593

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

	x	y	z
x	7.206	0.083	0.072
y	0.083	6.486	-0.018
z	0.072	-0.018	6.085

<r²> (average value of r²) Å²

<r²>	95.394
(<r²>)^1/2	9.767

	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: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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