CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/3-21G

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 B2PLYP=FULLultrafine/3-21G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-192.993429
Energy at 298.15K
HF Energy	-192.859812
Nuclear repulsion energy	132.156248

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 B2PLYP=FULLultrafine/3-21G

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	3508	3508	0.50	144.66	0.32	0.48
2	A	3181	3181	14.74	26.77	0.71	0.83
3	A	3143	3143	48.48	41.52	0.58	0.73
4	A	3126	3126	11.29	83.70	0.69	0.82
5	A	3089	3089	30.91	95.70	0.10	0.18
6	A	3077	3077	25.37	81.83	0.07	0.13
7	A	3051	3051	58.15	76.64	0.75	0.86
8	A	3020	3020	50.48	84.76	0.16	0.27
9	A	1608	1608	3.45	7.40	0.69	0.82
10	A	1602	1602	6.32	15.96	0.75	0.86
11	A	1581	1581	8.62	27.99	0.75	0.86
12	A	1561	1561	3.63	17.13	0.75	0.86
13	A	1489	1489	8.35	1.64	0.65	0.78
14	A	1461	1461	6.12	3.04	0.70	0.83
15	A	1430	1430	0.30	4.88	0.75	0.86
16	A	1374	1374	10.44	17.75	0.73	0.84
17	A	1303	1303	7.33	9.16	0.75	0.85
18	A	1277	1277	28.46	15.60	0.73	0.84
19	A	1180	1180	5.41	4.45	0.64	0.78
20	A	1142	1142	5.06	2.64	0.62	0.76
21	A	1051	1051	24.53	3.18	0.66	0.80
22	A	985	985	43.30	1.74	0.49	0.66
23	A	961	961	16.19	4.39	0.69	0.82
24	A	870	870	2.93	10.86	0.17	0.30
25	A	801	801	1.78	1.62	0.34	0.51
26	A	488	488	8.46	0.47	0.57	0.72
27	A	336	336	14.11	0.73	0.70	0.83
28	A	276	276	123.98	8.63	0.74	0.85
29	A	252	252	3.04	0.14	0.74	0.85
30	A	165	165	8.58	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24192.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24192.4 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 B2PLYP=FULLultrafine/3-21G

A	B	C
0.44849	0.17839	0.14687

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.490	-0.546	0.139
C2	-0.647	0.669	-0.296
C3	0.765	0.589	0.293
O4	1.336	-0.659	-0.224
H5	-2.464	-0.552	-0.356
H6	-1.651	-0.531	1.222
H7	-0.944	-1.454	-0.120
H8	-0.555	0.684	-1.386
H9	-1.116	1.606	0.021
H10	0.702	0.583	1.390
H11	1.355	1.463	-0.013
H12	2.214	-0.800	0.215

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5422	2.5289	2.8517	1.0931	1.0950	1.0904	2.1710	2.1880	2.7651	3.4860	3.7136
C2	1.5422		1.5316	2.3880	2.1906	2.1810	2.1513	1.0938	1.0947	2.1612	2.1717	3.2567
C3	2.5289	1.5316		1.4670	3.4856	2.8206	2.6949	2.1377	2.1554	1.0989	1.0982	2.0092
O4	2.8517	2.3880	1.4670		3.8046	3.3221	2.4171	2.5940	3.3475	2.1338	2.1323	0.9918
H5	1.0931	2.1906	3.4856	3.8046		1.7751	1.7837	2.4969	2.5726	3.7900	4.3317	4.7199
H6	1.0950	2.1810	2.8206	3.3221	1.7751		1.7754	3.0792	2.5099	2.6096	3.8134	4.0038
H7	1.0904	2.1513	2.6949	2.4171	1.7837	1.7754		2.5148	3.0683	3.0231	3.7152	3.2424
H8	2.1710	1.0938	2.1377	2.5940	2.4969	3.0792	2.5148		1.7736	3.0492	2.4776	3.5260
H9	2.1880	1.0947	2.1554	3.3475	2.5726	2.5099	3.0683	1.7736		2.4953	2.4753	4.1132
H10	2.7651	2.1612	1.0989	2.1338	3.7900	2.6096	3.0231	3.0492	2.4953		1.7805	2.3626
H11	3.4860	2.1717	1.0982	2.1323	4.3317	3.8134	3.7152	2.4776	2.4753	1.7805		2.4312
H12	3.7136	3.2567	2.0092	0.9918	4.7199	4.0038	3.2424	3.5260	4.1132	2.3626	2.4312

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	110.715	C1	C2	H8	109.724
C1	C2	H9	111.014	C2	C1	H5	111.320
C2	C1	H6	110.437	C2	C1	H7	108.386
C2	C3	O4	105.551	C2	C3	H10	109.387
C2	C3	H11	110.252	C3	C2	H8	107.857
C3	C2	H9	109.171	C3	O4	H12	108.040
O4	C3	H10	111.718	O4	C3	H11	111.645
H5	C1	H6	108.437	H5	C1	H7	109.557
H6	C1	H7	108.665	H8	C2	H9	108.272
H10	C3	H11	108.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.547
2	C	-0.400
3	C	-0.120
4	O	-0.562
5	H	0.179
6	H	0.174
7	H	0.216
8	H	0.204
9	H	0.181
10	H	0.166
11	H	0.170
12	H	0.340

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

	x	y	z	Total
	0.957	0.902	1.128	1.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.737	-0.323	2.114
y	-0.323	-26.941	-0.655
z	2.114	-0.655	-26.785

Traceless
	x	y	z
x	4.126	-0.323	2.114
y	-0.323	-2.180	-0.655
z	2.114	-0.655	-1.946

Polar
3z²-r²	-3.892
x²-y²	4.204
xy	-0.323
xz	2.114
yz	-0.655

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

	x	y	z
x	5.621	-0.118	0.167
y	-0.118	4.938	0.042
z	0.167	0.042	4.602

<r²> (average value of r²) Å²

<r²>	94.019
(<r²>)^1/2	9.696

	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: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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