CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-194.117415
Energy at 298.15K
HF Energy	-193.924712
Nuclear repulsion energy	130.352938

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/6-31G*

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'	3779	3585	14.40	125.16	0.31	0.47
2	A'	3159	2997	33.12	70.56	0.63	0.77
3	A'	3090	2932	28.27	70.11	0.15	0.26
4	A'	3078	2920	24.17	115.09	0.01	0.02
5	A'	3015	2860	59.30	88.04	0.10	0.18
6	A'	1580	1499	3.95	8.05	0.72	0.84
7	A'	1559	1479	4.59	0.26	0.48	0.65
8	A'	1545	1465	0.79	32.32	0.75	0.86
9	A'	1499	1422	6.05	2.11	0.59	0.74
10	A'	1462	1387	0.89	3.07	0.75	0.86
11	A'	1383	1312	7.09	0.68	0.40	0.57
12	A'	1288	1222	60.69	6.80	0.75	0.86
13	A'	1123	1065	3.32	8.26	0.38	0.55
14	A'	1091	1035	78.00	3.21	0.75	0.86
15	A'	1064	1009	17.55	1.81	0.62	0.77
16	A'	908	862	5.64	8.06	0.30	0.46
17	A'	462	439	10.72	1.72	0.30	0.46
18	A'	278	263	4.43	0.07	0.23	0.37
19	A"	3152	2990	68.81	5.82	0.75	0.86
20	A"	3127	2967	3.50	98.32	0.75	0.86
21	A"	3046	2889	62.73	76.84	0.75	0.86
22	A"	1552	1473	6.53	17.20	0.75	0.86
23	A"	1350	1281	0.30	21.50	0.75	0.86
24	A"	1297	1230	0.03	0.23	0.75	0.86
25	A"	1215	1153	1.58	4.62	0.75	0.86
26	A"	923	876	2.95	0.02	0.75	0.86
27	A"	783	743	0.55	0.13	0.75	0.86
28	A"	287	272	125.25	5.05	0.75	0.86
29	A"	237	225	3.44	0.15	0.75	0.86
30	A"	129	123	5.79	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24230.0 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 22987.0 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/6-31G*

A	B	C
0.88729	0.12692	0.11839

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	1.234	0.000
C2	0.000	0.738	0.000
C3	0.095	-0.777	0.000
O4	1.474	-1.129	0.000
H5	-1.486	2.327	0.000
H6	-1.986	0.882	0.884
H7	-1.986	0.882	-0.884
H8	0.533	1.116	0.878
H9	0.533	1.116	-0.878
H10	-0.417	-1.182	0.886
H11	-0.417	-1.182	-0.886
H12	1.536	-2.095	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5280	2.5335	3.7565	1.0928	1.0945	1.0945	2.1679	2.1679	2.7715	2.7715	4.4692
C2	1.5280		1.5187	2.3794	2.1747	2.1789	2.1789	1.0946	1.0946	2.1557	2.1557	3.2231
C3	2.5335	1.5187		1.4240	3.4831	2.8047	2.8047	2.1326	2.1326	1.1006	1.1006	1.9529
O4	3.7565	2.3794	1.4240		4.5502	4.0994	4.0994	2.5879	2.5879	2.0898	2.0898	0.9681
H5	1.0928	2.1747	3.4831	4.5502		1.7656	1.7656	2.5126	2.5126	3.7731	3.7731	5.3556
H6	1.0945	2.1789	2.8047	4.0994	1.7656		1.7675	2.5304	3.0835	2.5929	3.1395	4.6961
H7	1.0945	2.1789	2.8047	4.0994	1.7656	1.7675		3.0835	2.5304	3.1395	2.5929	4.6961
H8	2.1679	1.0946	2.1326	2.5879	2.5126	2.5304	3.0835		1.7567	2.4865	3.0491	3.4767
H9	2.1679	1.0946	2.1326	2.5879	2.5126	3.0835	2.5304	1.7567		3.0491	2.4865	3.4767
H10	2.7715	2.1557	1.1006	2.0898	3.7731	2.5929	3.1395	2.4865	3.0491		1.7726	2.3312
H11	2.7715	2.1557	1.1006	2.0898	3.7731	3.1395	2.5929	3.0491	2.4865	1.7726		2.3312
H12	4.4692	3.2231	1.9529	0.9681	5.3556	4.6961	4.6961	3.4767	3.4767	2.3312	2.3312

picture of 1-Propanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.517	C1	C2	H8	110.413
C1	C2	H9	110.413	C2	C1	H5	111.068
C2	C1	H6	111.300	C2	C1	H7	111.300
C2	C3	O4	107.872	C2	C3	H10	109.747
C2	C3	H11	109.747	C3	C2	H8	108.286
C3	C2	H9	108.286	C3	O4	H12	107.932
O4	C3	H10	111.097	O4	C3	H11	111.097
H5	C1	H6	107.648	H5	C1	H7	107.648
H6	C1	H7	107.695	H8	C2	H9	106.723
H10	C3	H11	107.283

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.468
2	C	-0.275
3	C	-0.024
4	O	-0.643
5	H	0.157
6	H	0.149
7	H	0.149
8	H	0.156
9	H	0.156
10	H	0.121
11	H	0.121
12	H	0.402

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

	x	y	z	Total
	-1.144	-1.025	0.000	1.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.346	-1.053	0.014
y	-1.053	-21.624	-0.006
z	0.014	-0.006	-26.567

Traceless
	x	y	z
x	-5.251	-1.053	0.014
y	-1.053	6.332	-0.006
z	0.014	-0.006	-1.082

Polar
3z²-r²	-2.164
x²-y²	-7.722
xy	-1.053
xz	0.014
yz	-0.006

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

	x	y	z
x	5.540	-0.498	-0.001
y	-0.498	5.739	-0.000
z	-0.001	-0.000	4.833

<r²> (average value of r²) Å²

<r²>	107.055
(<r²>)^1/2	10.347

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-194.117845
Energy at 298.15K
HF Energy	-193.924901
Nuclear repulsion energy	132.690683

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/6-31G*

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	3782	3588	16.54	114.98	0.31	0.47
2	A	3179	3016	23.93	38.82	0.73	0.85
3	A	3149	2988	48.62	54.49	0.61	0.76
4	A	3120	2960	23.90	79.06	0.75	0.85
5	A	3082	2924	13.86	151.07	0.02	0.03
6	A	3079	2921	59.79	50.48	0.25	0.39
7	A	3051	2895	55.29	81.65	0.75	0.86
8	A	3018	2864	62.94	91.97	0.13	0.24
9	A	1575	1494	2.83	7.07	0.67	0.81
10	A	1561	1481	6.83	8.90	0.75	0.86
11	A	1547	1467	6.65	21.88	0.75	0.86
12	A	1530	1452	1.89	18.81	0.75	0.86
13	A	1492	1415	7.09	2.67	0.51	0.68
14	A	1458	1383	2.78	3.67	0.74	0.85
15	A	1416	1344	2.43	1.21	0.75	0.85
16	A	1356	1287	20.96	17.10	0.73	0.85
17	A	1295	1229	1.06	8.92	0.75	0.86
18	A	1277	1212	44.94	7.48	0.71	0.83
19	A	1190	1129	6.52	1.72	0.45	0.62
20	A	1144	1086	6.61	3.63	0.57	0.72
21	A	1092	1036	45.57	3.12	0.67	0.80
22	A	1009	957	42.60	4.76	0.73	0.85
23	A	949	900	2.93	0.56	0.74	0.85
24	A	886	840	1.62	9.87	0.18	0.31
25	A	791	751	0.70	0.64	0.52	0.68
26	A	487	462	8.24	0.26	0.50	0.67
27	A	336	318	12.70	0.60	0.59	0.74
28	A	269	255	114.88	4.58	0.74	0.85
29	A	234	222	2.52	0.05	0.63	0.77
30	A	149	142	8.06	0.11	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24251.3 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 23007.2 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/6-31G*

A	B	C
0.47739	0.17210	0.14490

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.533	-0.517	0.130
C2	-0.633	0.645	-0.289
C3	0.768	0.548	0.291
O4	1.372	-0.640	-0.218
H5	-2.528	-0.425	-0.314
H6	-1.653	-0.547	1.218
H7	-1.101	-1.468	-0.187
H8	-0.551	0.681	-1.380
H9	-1.071	1.598	0.030
H10	0.715	0.521	1.390
H11	1.353	1.435	0.009
H12	2.246	-0.728	0.190

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5278	2.5406	2.9280	1.0935	1.0950	1.0913	2.1632	2.1677	2.7777	3.4861	3.7846
C2	1.5278		1.5198	2.3825	2.1759	2.1744	2.1666	1.0952	1.0963	2.1562	2.1581	3.2251
C3	2.5406	1.5198		1.4257	3.4895	2.8139	2.7905	2.1328	2.1340	1.1007	1.0997	1.9542
O4	2.9280	2.3825	1.4257		3.9069	3.3493	2.6084	2.6060	3.3222	2.0887	2.0875	0.9680
H5	1.0935	2.1759	3.4895	3.9069		1.7683	1.7719	2.5039	2.5171	3.7830	4.3155	4.8094
H6	1.0950	2.1744	2.8139	3.3493	1.7683		1.7683	3.0774	2.5200	2.6026	3.7978	4.0355
H7	1.0913	2.1666	2.7905	2.6084	1.7719	1.7683		2.5189	3.0744	3.1209	3.8067	3.4483
H8	2.1632	1.0952	2.1328	2.6060	2.5039	3.0774	2.5189		1.7609	3.0493	2.4738	3.5025
H9	2.1677	1.0963	2.1340	3.3222	2.5171	2.5200	3.0744	1.7609		2.4895	2.4289	4.0539
H10	2.7777	2.1562	1.1007	2.0887	3.7830	2.6026	3.1209	3.0493	2.4895		1.7752	2.3113
H11	3.4861	2.1581	1.0997	2.0875	4.3155	3.7978	3.8067	2.4738	2.4289	1.7752		2.3473
H12	3.7846	3.2251	1.9542	0.9680	4.8094	4.0355	3.4483	3.5025	4.0539	2.3113	2.3473

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	112.948	C1	C2	H8	110.022
C1	C2	H9	110.309	C2	C1	H5	111.134
C2	C1	H6	110.916	C2	C1	H7	110.520
C2	C3	O4	107.928	C2	C3	H10	109.706
C2	C3	H11	109.911	C3	C2	H8	108.197
C3	C2	H9	108.227	C3	O4	H12	107.923
O4	C3	H10	110.881	O4	C3	H11	110.847
H5	C1	H6	107.802	H5	C1	H7	108.393
H6	C1	H7	107.958	H8	C2	H9	106.929
H10	C3	H11	107.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.457
2	C	-0.277
3	C	-0.031
4	O	-0.640
5	H	0.146
6	H	0.140
7	H	0.176
8	H	0.155
9	H	0.138
10	H	0.122
11	H	0.126
12	H	0.403

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

	x	y	z	Total
	0.790	0.891	1.004	1.558
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.590	-0.226	2.017
y	-0.226	-27.032	-0.566
z	2.017	-0.566	-26.717

Traceless
	x	y	z
x	4.284	-0.226	2.017
y	-0.226	-2.379	-0.566
z	2.017	-0.566	-1.906

Polar
3z²-r²	-3.812
x²-y²	4.442
xy	-0.226
xz	2.017
yz	-0.566

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

	x	y	z
x	5.897	-0.034	0.122
y	-0.034	5.228	0.034
z	0.122	0.034	4.962

<r²> (average value of r²) Å²

<r²>	94.829
(<r²>)^1/2	9.738

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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