CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.279480
Energy at 298.15K
HF Energy	-194.004441
Nuclear repulsion energy	132.890930

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/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	3876	3876	34.74	104.26	0.23	0.37
2	A	3139	3139	22.35	33.93	0.74	0.85
3	A	3116	3116	44.20	55.81	0.55	0.71
4	A	3085	3085	20.82	74.25	0.71	0.83
5	A	3052	3052	53.19	159.72	0.06	0.11
6	A	3050	3050	35.11	124.19	0.04	0.08
7	A	3036	3036	15.04	94.34	0.58	0.73
8	A	3003	3003	57.25	115.01	0.09	0.16
9	A	1535	1535	2.81	3.30	0.75	0.86
10	A	1525	1525	7.15	2.20	0.75	0.86
11	A	1512	1512	7.29	6.41	0.75	0.86
12	A	1493	1493	2.73	6.70	0.73	0.84
13	A	1456	1456	4.84	0.97	0.15	0.27
14	A	1422	1422	2.79	0.13	0.75	0.86
15	A	1390	1390	1.21	0.80	0.74	0.85
16	A	1331	1331	14.84	4.90	0.71	0.83
17	A	1281	1281	0.37	2.95	0.73	0.85
18	A	1249	1249	36.81	1.84	0.35	0.52
19	A	1170	1170	5.30	1.15	0.08	0.15
20	A	1122	1122	10.65	3.70	0.48	0.65
21	A	1075	1075	42.74	2.93	0.59	0.74
22	A	989	989	50.63	3.44	0.69	0.81
23	A	933	933	2.14	0.39	0.71	0.83
24	A	873	873	1.40	11.78	0.09	0.16
25	A	779	779	0.85	0.40	0.25	0.40
26	A	479	479	8.27	0.23	0.48	0.65
27	A	328	328	5.43	0.29	0.29	0.45
28	A	245	245	104.89	1.49	0.74	0.85
29	A	225	225	3.64	0.05	0.48	0.64
30	A	142	142	9.56	0.14	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23955.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23955.3 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 B2PLYP=FULLultrafine/6-311+G(3df,2p)

A	B	C
0.48355	0.17091	0.14466

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.538	-0.514	0.128
C2	-0.633	0.638	-0.292
C3	0.761	0.544	0.296
O4	1.385	-0.631	-0.216
H5	-2.529	-0.415	-0.312
H6	-1.657	-0.541	1.212
H7	-1.122	-1.468	-0.186
H8	-0.545	0.669	-1.379
H9	-1.066	1.590	0.019
H10	0.702	0.498	1.388
H11	1.342	1.430	0.025
H12	2.256	-0.719	0.173

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5246	2.5367	2.9455	1.0888	1.0905	1.0873	2.1587	2.1599	2.7627	3.4765	3.8002
C2	1.5246		1.5154	2.3843	2.1690	2.1684	2.1647	1.0912	1.0919	2.1506	2.1508	3.2253
C3	2.5367	1.5154		1.4255	3.4803	2.8042	2.7978	2.1280	2.1237	1.0952	1.0937	1.9614
O4	2.9455	2.3843	1.4255		3.9209	3.3614	2.6429	2.6017	3.3161	2.0775	2.0760	0.9586
H5	1.0888	2.1690	3.4803	3.9209		1.7604	1.7624	2.4999	2.5039	3.7636	4.3011	4.8194
H6	1.0905	2.1684	2.8042	3.3614	1.7604		1.7609	3.0686	2.5134	2.5839	3.7799	4.0525
H7	1.0873	2.1647	2.7978	2.6429	1.7624	1.7609		2.5149	3.0661	3.1103	3.8100	3.4787
H8	2.1587	1.0912	2.1280	2.6017	2.4999	3.0686	2.5149		1.7533	3.0408	2.4722	3.4910
H9	2.1599	1.0919	2.1237	3.3161	2.5039	2.5134	3.0661	1.7533		2.4892	2.4130	4.0493
H10	2.7627	2.1506	1.0952	2.0775	3.7636	2.5839	3.1103	3.0408	2.4892		1.7713	2.3183
H11	3.4765	2.1508	1.0937	2.0760	4.3011	3.7799	3.8100	2.4722	2.4130	1.7713		2.3411
H12	3.8002	3.2253	1.9614	0.9586	4.8194	4.0525	3.4787	3.4910	4.0493	2.3183	2.3411

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	113.115	C1	C2	H8	110.121
C1	C2	H9	110.179	C2	C1	H5	111.092
C2	C1	H6	110.931	C2	C1	H7	110.839
C2	C3	O4	108.295	C2	C3	H10	109.893
C2	C3	H11	109.993	C3	C2	H8	108.357
C3	C2	H9	107.980	C3	O4	H12	109.139
O4	C3	H10	110.325	O4	C3	H11	110.296
H5	C1	H6	107.757	H5	C1	H7	108.175
H6	C1	H7	107.914	H8	C2	H9	106.867
H10	C3	H11	108.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.474
2	C	-0.186
3	C	0.056
4	O	-0.623
5	H	0.138
6	H	0.146
7	H	0.162
8	H	0.151
9	H	0.139
10	H	0.140
11	H	0.129
12	H	0.221

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

	x	y	z	Total
	0.614	1.001	0.989	1.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.434	-0.083	2.045
y	-0.083	-27.678	-0.570
z	2.045	-0.570	-27.260

Traceless
	x	y	z
x	4.035	-0.083	2.045
y	-0.083	-2.331	-0.570
z	2.045	-0.570	-1.704

Polar
3z²-r²	-3.408
x²-y²	4.244
xy	-0.083
xz	2.045
yz	-0.570

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

	x	y	z
x	7.141	0.066	0.064
y	0.066	6.453	-0.015
z	0.064	-0.015	6.043

<r²> (average value of r²) Å²

<r²>	95.317
(<r²>)^1/2	9.763

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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