CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.431501
Energy at 298.15K
HF Energy	-194.431501
Nuclear repulsion energy	132.443894

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 B3LYP/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	3855	3728	32.67	107.49	0.24	0.39
2	A	3103	3000	24.89	35.09	0.74	0.85
3	A	3079	2978	47.47	60.80	0.52	0.69
4	A	3048	2948	23.61	78.08	0.68	0.81
5	A	3021	2922	18.13	192.48	0.02	0.04
6	A	3019	2920	59.98	103.30	0.10	0.18
7	A	2995	2897	30.87	93.30	0.73	0.85
8	A	2967	2869	59.38	119.54	0.09	0.17
9	A	1521	1470	3.00	3.48	0.74	0.85
10	A	1511	1461	7.23	2.25	0.75	0.85
11	A	1498	1448	7.39	6.57	0.75	0.86
12	A	1481	1432	2.62	6.92	0.74	0.85
13	A	1444	1396	5.12	0.83	0.17	0.29
14	A	1411	1364	2.50	0.11	0.60	0.75
15	A	1380	1335	1.49	0.77	0.74	0.85
16	A	1321	1278	15.73	4.96	0.72	0.84
17	A	1270	1228	0.39	3.18	0.73	0.85
18	A	1241	1200	37.24	2.04	0.32	0.49
19	A	1159	1121	4.77	1.10	0.09	0.17
20	A	1112	1075	8.14	3.41	0.53	0.69
21	A	1058	1023	45.91	2.79	0.60	0.75
22	A	980	947	51.99	3.44	0.71	0.83
23	A	926	895	2.33	0.48	0.73	0.84
24	A	858	830	1.61	11.23	0.10	0.18
25	A	773	747	0.85	0.46	0.25	0.41
26	A	476	460	8.29	0.24	0.46	0.63
27	A	325	314	5.34	0.32	0.28	0.44
28	A	240	232	106.74	1.63	0.74	0.85
29	A	220	212	1.93	0.06	0.44	0.61
30	A	140	136	8.95	0.15	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23715.5 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 22932.9 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.48490	0.16835	0.14300

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.552	-0.513	0.128
C2	-0.634	0.635	-0.292
C3	0.764	0.542	0.296
O4	1.399	-0.630	-0.216
H5	-2.542	-0.407	-0.318
H6	-1.678	-0.537	1.213
H7	-1.143	-1.473	-0.183
H8	-0.548	0.665	-1.382
H9	-1.065	1.592	0.016
H10	0.705	0.495	1.391
H11	1.340	1.434	0.028
H12	2.271	-0.716	0.177

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5283	2.5501	2.9734	1.0907	1.0924	1.0891	2.1622	2.1631	2.7760	3.4881	3.8283
C2	1.5283		1.5196	2.3955	2.1733	2.1746	2.1710	1.0930	1.0937	2.1560	2.1543	3.2374
C3	2.5501	1.5196		1.4279	3.4931	2.8225	2.8148	2.1331	2.1269	1.0973	1.0959	1.9662
O4	2.9734	2.3955	1.4279		3.9483	3.3941	2.6782	2.6124	3.3254	2.0806	2.0792	0.9599
H5	1.0907	2.1733	3.4931	3.9483		1.7625	1.7643	2.5010	2.5073	3.7785	4.3103	4.8474
H6	1.0924	2.1746	2.8225	3.3941	1.7625		1.7633	3.0748	2.5184	2.6034	3.7950	4.0863
H7	1.0891	2.1710	2.8148	2.6782	1.7643	1.7633		2.5229	3.0722	3.1246	3.8292	3.5147
H8	2.1622	1.0930	2.1331	2.6124	2.5010	3.0748	2.5229		1.7542	3.0474	2.4785	3.5039
H9	2.1631	1.0937	2.1269	3.3254	2.5073	2.5184	3.0722	1.7542		2.4958	2.4102	4.0587
H10	2.7760	2.1560	1.0973	2.0806	3.7785	2.6034	3.1246	3.0474	2.4958		1.7731	2.3213
H11	3.4881	2.1543	1.0959	2.0792	4.3103	3.7950	3.8292	2.4785	2.4102	1.7731		2.3471
H12	3.8283	3.2374	1.9662	0.9599	4.8474	4.0863	3.5147	3.5039	4.0587	2.3213	2.3471

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	113.577	C1	C2	H8	110.040
C1	C2	H9	110.072	C2	C1	H5	111.055
C2	C1	H6	111.056	C2	C1	H7	110.971
C2	C3	O4	108.686	C2	C3	H10	109.899
C2	C3	H11	109.847	C3	C2	H8	108.358
C3	C2	H9	107.841	C3	O4	H12	109.294
O4	C3	H10	110.270	O4	C3	H11	110.244
H5	C1	H6	107.681	H5	C1	H7	108.075
H6	C1	H7	107.859	H8	C2	H9	106.694
H10	C3	H11	107.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.474
2	C	-0.196
3	C	0.040
4	O	-0.605
5	H	0.139
6	H	0.146
7	H	0.161
8	H	0.152
9	H	0.140
10	H	0.140
11	H	0.130
12	H	0.228

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

	x	y	z	Total
	0.596	0.993	0.985	1.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.417	-0.069	2.075
y	-0.069	-27.662	-0.588
z	2.075	-0.588	-27.254

Traceless
	x	y	z
x	4.042	-0.069	2.075
y	-0.069	-2.327	-0.588
z	2.075	-0.588	-1.715

Polar
3z²-r²	-3.430
x²-y²	4.245
xy	-0.069
xz	2.075
yz	-0.588

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

	x	y	z
x	7.271	0.074	0.071
y	0.074	6.540	-0.017
z	0.071	-0.017	6.132

<r²> (average value of r²) Å²

<r²>	96.133
(<r²>)^1/2	9.805

	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: B3LYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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