CCCBDB calculation results Page

using model chemistry: B97D3/6-31G**

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 B97D3/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G**

	hartrees
Energy at 0K	-194.242117
Energy at 298.15K
HF Energy	-194.242117
Nuclear repulsion energy	131.993690

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 B97D3/6-31G**

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	3754	3754	9.33	124.27	0.30	0.46
2	A	3093	3093	30.53	40.58	0.74	0.85
3	A	3064	3064	56.84	58.83	0.60	0.75
4	A	3031	3031	26.51	88.93	0.74	0.85
5	A	2992	2992	29.64	123.76	0.03	0.05
6	A	2990	2990	49.43	99.76	0.10	0.18
7	A	2934	2934	78.66	91.35	0.74	0.85
8	A	2904	2904	80.74	108.76	0.11	0.20
9	A	1508	1508	3.78	6.71	0.62	0.77
10	A	1497	1497	5.33	10.26	0.75	0.85
11	A	1482	1482	6.42	23.07	0.75	0.86
12	A	1464	1464	2.09	18.41	0.75	0.86
13	A	1433	1433	6.81	2.81	0.63	0.77
14	A	1392	1392	2.22	4.53	0.73	0.84
15	A	1356	1356	3.26	1.73	0.75	0.85
16	A	1308	1308	20.94	16.59	0.74	0.85
17	A	1249	1249	0.36	11.09	0.75	0.86
18	A	1235	1235	37.23	6.86	0.66	0.80
19	A	1142	1142	4.65	1.82	0.46	0.63
20	A	1102	1102	6.81	2.70	0.57	0.73
21	A	1045	1045	42.42	2.69	0.70	0.83
22	A	968	968	53.16	4.04	0.74	0.85
23	A	915	915	2.94	0.60	0.74	0.85
24	A	852	852	1.74	9.39	0.19	0.32
25	A	764	764	0.88	0.64	0.54	0.70
26	A	473	473	7.55	0.29	0.48	0.65
27	A	328	328	7.57	0.39	0.51	0.68
28	A	249	249	104.84	4.97	0.74	0.85
29	A	224	224	3.55	0.20	0.69	0.82
30	A	147	147	7.77	0.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23447.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23447.3 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 B97D3/6-31G**

A	B	C
0.47593	0.16904	0.14294

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.547	-0.517	0.130
C2	-0.637	0.643	-0.291
C3	0.771	0.546	0.293
O4	1.391	-0.637	-0.223
H5	-2.543	-0.426	-0.323
H6	-1.674	-0.540	1.222
H7	-1.114	-1.476	-0.177
H8	-0.553	0.678	-1.388
H9	-1.071	1.604	0.025
H10	0.708	0.514	1.399
H11	1.350	1.450	0.022
H12	2.248	-0.729	0.217

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5337	2.5553	2.9612	1.0983	1.1001	1.0963	2.1729	2.1769	2.7857	3.5031	3.8021
C2	1.5337		1.5274	2.3988	2.1862	2.1833	2.1752	1.1006	1.1013	2.1640	2.1668	3.2346
C3	2.5553	1.5274		1.4316	3.5085	2.8322	2.8038	2.1442	2.1413	1.1080	1.1071	1.9523
O4	2.9612	2.3988	1.4316		3.9410	3.3901	2.6414	2.6204	3.3385	2.1026	2.1017	0.9681
H5	1.0983	2.1862	3.5085	3.9410		1.7765	1.7799	2.5131	2.5324	3.7977	4.3353	4.8314
H6	1.1001	2.1833	2.8322	3.3901	1.7765		1.7752	3.0912	2.5286	2.6112	3.8137	4.0538
H7	1.0963	2.1752	2.8038	2.6414	1.7799	1.7752		2.5340	3.0875	3.1249	3.8300	3.4664
H8	2.1729	1.1006	2.1442	2.6204	2.5131	3.0912	2.5340		1.7676	3.0637	2.4909	3.5217
H9	2.1769	1.1013	2.1413	3.3385	2.5324	2.5286	3.0875	1.7676		2.4982	2.4256	4.0615
H10	2.7857	2.1640	1.1080	2.1026	3.7977	2.6112	3.1249	3.0637	2.4982		1.7841	2.3048
H11	3.5031	2.1668	1.1071	2.1017	4.3353	3.8137	3.8300	2.4909	2.4256	1.7841		2.3643
H12	3.8021	3.2346	1.9523	0.9681	4.8314	4.0538	3.4664	3.5217	4.0615	2.3048	2.3643

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	113.184	C1	C2	H8	110.061
C1	C2	H9	110.330	C2	C1	H5	111.252
C2	C1	H6	110.911	C2	C1	H7	110.491
C2	C3	O4	108.282	C2	C3	H10	109.362
C2	C3	H11	109.637	C3	C2	H8	108.258
C3	C2	H9	107.992	C3	O4	H12	107.312
O4	C3	H10	111.132	O4	C3	H11	111.111
H5	C1	H6	107.827	H5	C1	H7	108.392
H6	C1	H7	107.844	H8	C2	H9	106.782
H10	C3	H11	107.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.333
2	C	-0.199
3	C	0.037
4	O	-0.525
5	H	0.104
6	H	0.101
7	H	0.134
8	H	0.115
9	H	0.098
10	H	0.081
11	H	0.082
12	H	0.305

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

	x	y	z	Total
	0.717	0.777	0.978	1.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.565	-0.288	2.044
y	-0.288	-26.696	-0.600
z	2.044	-0.600	-26.453

Traceless
	x	y	z
x	4.010	-0.288	2.044
y	-0.288	-2.187	-0.600
z	2.044	-0.600	-1.823

Polar
3z²-r²	-3.646
x²-y²	4.131
xy	-0.288
xz	2.044
yz	-0.600

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

	x	y	z
x	6.279	-0.007	0.149
y	-0.007	5.533	0.027
z	0.149	0.027	5.222

<r²> (average value of r²) Å²

<r²>	95.726
(<r²>)^1/2	9.784

	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: B97D3/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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