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/6-31G*

	hartrees
Energy at 0K	-194.112449
Energy at 298.15K	-194.121403
HF Energy	-193.924700
Nuclear repulsion energy	130.322753

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3587	14.36
2	A'	3159	2998	33.27
3	A'	3090	2933	28.22
4	A'	3078	2922	24.40
5	A'	3015	2862	59.10
6	A'	1580	1500	3.95
7	A'	1559	1480	4.55
8	A'	1544	1466	0.79
9	A'	1498	1422	6.06
10	A'	1461	1387	0.87
11	A'	1383	1312	7.24
12	A'	1288	1223	60.73
13	A'	1122	1065	3.12
14	A'	1091	1035	78.37
15	A'	1063	1009	17.24
16	A'	908	862	5.58
17	A'	462	439	10.73
18	A'	277	263	4.39
19	A"	3152	2992	69.47
20	A"	3128	2969	3.20
21	A"	3046	2891	62.60
22	A"	1552	1473	6.51
23	A"	1349	1281	0.30
24	A"	1296	1230	0.03
25	A"	1215	1153	1.58
26	A"	922	875	2.93
27	A"	782	743	0.55
28	A"	288	273	125.42
29	A"	237	225	3.25
30	A"	129	122	5.75

Unscaled Zero Point Vibrational Energy (zpe) 24226.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 22995.6 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/6-31G*

A	B	C
0.88687	0.12686	0.11832

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	1.232	0.000
C2	0.000	0.738	0.000
C3	0.095	-0.778	0.000
O4	1.475	-1.127	0.000
H5	-1.486	2.324	0.000
H6	-1.987	0.880	0.884
H7	-1.987	0.880	-0.884
H8	0.533	1.116	0.879
H9	0.533	1.116	-0.879
H10	-0.418	-1.182	0.887
H11	-0.418	-1.182	-0.887
H12	1.536	-2.093	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5278	2.5323	3.7540	1.0929	1.0947	1.0947	2.1678	2.1678	2.7695	2.7695	4.4660
C2	1.5278		1.5187	2.3773	2.1737	2.1790	2.1790	1.0948	1.0948	2.1554	2.1554	3.2205
C3	2.5323	1.5187		1.4234	3.4817	2.8036	2.8036	2.1331	2.1331	1.1008	1.1008	1.9509
O4	3.7540	2.3773	1.4234		4.5471	4.0972	4.0972	2.5863	2.5863	2.0905	2.0905	0.9681
H5	1.0929	2.1737	3.4817	4.5471		1.7661	1.7661	2.5115	2.5115	3.7710	3.7710	5.3520
H6	1.0947	2.1790	2.8036	4.0972	1.7661		1.7678	2.5304	3.0837	2.5906	3.1378	4.6930
H7	1.0947	2.1790	2.8036	4.0972	1.7661	1.7678		3.0837	2.5304	3.1378	2.5906	4.6930
H8	2.1678	1.0948	2.1331	2.5863	2.5115	2.5304	3.0837		1.7572	2.4866	3.0494	3.4749
H9	2.1678	1.0948	2.1331	2.5863	2.5115	3.0837	2.5304	1.7572		3.0494	2.4866	3.4749
H10	2.7695	2.1554	1.1008	2.0905	3.7710	2.5906	3.1378	2.4866	3.0494		1.7731	2.3307
H11	2.7695	2.1554	1.1008	2.0905	3.7710	3.1378	2.5906	3.0494	2.4866	1.7731		2.3307
H12	4.4660	3.2205	1.9509	0.9681	5.3520	4.6930	4.6930	3.4749	3.4749	2.3307	2.3307

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	112.451	C1	C2	H8	110.406
C1	C2	H9	110.406	C2	C1	H5	110.996
C2	C1	H6	111.311	C2	C1	H7	111.311
C2	C3	O4	107.763	C2	C3	H10	109.712
C2	C3	H11	109.712	C3	C2	H8	108.319
C3	C2	H9	108.319	C3	O4	H12	107.804
O4	C3	H10	111.183	O4	C3	H11	111.183
H5	C1	H6	107.672	H5	C1	H7	107.672
H6	C1	H7	107.701	H8	C2	H9	106.741
H10	C3	H11	107.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/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	0.122
11	H	0.122
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	-1.024	0.000	1.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.348	-1.053	0.000
y	-1.053	-21.625	0.000
z	0.000	0.000	-26.569

Traceless
	x	y	z
x	-5.251	-1.053	0.000
y	-1.053	6.333	0.000
z	0.000	0.000	-1.083

Polar
3z²-r²	-2.165
x²-y²	-7.722
xy	-1.053
xz	0.000
yz	0.000

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

	x	y	z
x	5.544	-0.499	0.000
y	-0.499	5.742	0.000
z	0.000	0.000	4.835

<r²> (average value of r²) Å²

<r²>	107.102
(<r²>)^1/2	10.349

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-194.112874
Energy at 298.15K
HF Energy	-193.924888
Nuclear repulsion energy	132.656484

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/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	3781	3589	16.50	115.00	0.31	0.47
2	A	3179	3018	24.03	38.82	0.73	0.85
3	A	3149	2989	48.76	54.50	0.61	0.76
4	A	3119	2961	23.93	79.11	0.75	0.85
5	A	3081	2925	13.73	152.01	0.02	0.03
6	A	3079	2923	60.11	49.68	0.25	0.40
7	A	3051	2896	55.19	81.70	0.75	0.86
8	A	3018	2865	62.92	91.97	0.13	0.24
9	A	1574	1494	2.82	7.07	0.67	0.81
10	A	1561	1482	6.80	8.88	0.75	0.86
11	A	1546	1468	6.63	21.88	0.75	0.86
12	A	1530	1453	1.86	18.84	0.75	0.86
13	A	1491	1416	7.12	2.67	0.51	0.68
14	A	1458	1384	2.74	3.66	0.74	0.85
15	A	1416	1344	2.47	1.21	0.75	0.85
16	A	1356	1287	21.02	17.11	0.73	0.85
17	A	1295	1229	1.15	8.86	0.75	0.86
18	A	1277	1212	44.79	7.58	0.71	0.83
19	A	1190	1129	6.50	1.72	0.45	0.62
20	A	1144	1086	6.55	3.63	0.57	0.72
21	A	1092	1037	45.51	3.14	0.67	0.80
22	A	1008	957	42.62	4.77	0.73	0.85
23	A	949	900	2.92	0.57	0.74	0.85
24	A	885	841	1.61	9.90	0.18	0.31
25	A	791	751	0.71	0.64	0.52	0.68
26	A	486	462	8.24	0.26	0.50	0.67
27	A	335	318	12.64	0.59	0.59	0.74
28	A	268	255	114.85	4.59	0.74	0.85
29	A	233	221	2.53	0.05	0.63	0.77
30	A	149	141	8.06	0.11	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24246.6 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 23014.8 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/6-31G*

A	B	C
0.47713	0.17200	0.14481

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.533	-0.518	0.130
C2	-0.634	0.645	-0.289
C3	0.769	0.548	0.291
O4	1.372	-0.640	-0.218
H5	-2.529	-0.425	-0.314
H6	-1.653	-0.548	1.218
H7	-1.102	-1.469	-0.188
H8	-0.551	0.681	-1.380
H9	-1.071	1.598	0.031
H10	0.715	0.521	1.390
H11	1.353	1.436	0.008
H12	2.246	-0.728	0.190

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5283	2.5416	2.9289	1.0936	1.0951	1.0915	2.1637	2.1682	2.7790	3.4871	3.7855
C2	1.5283		1.5203	2.3833	2.1763	2.1749	2.1671	1.0953	1.0964	2.1568	2.1585	3.2258
C3	2.5416	1.5203		1.4262	3.4905	2.8147	2.7917	2.1333	2.1344	1.1007	1.0997	1.9545
O4	2.9289	2.3833	1.4262		3.9081	3.3498	2.6094	2.6071	3.3230	2.0892	2.0880	0.9680
H5	1.0936	2.1763	3.4905	3.9081		1.7685	1.7722	2.5044	2.5173	3.7841	4.3164	4.8106
H6	1.0951	2.1749	2.8147	3.3498	1.7685		1.7686	3.0779	2.5206	2.6037	3.7988	4.0360
H7	1.0915	2.1671	2.7917	2.6094	1.7722	1.7686		2.5193	3.0749	3.1225	3.8077	3.4495
H8	2.1637	1.0953	2.1333	2.6071	2.5044	3.0779	2.5193		1.7611	3.0499	2.4740	3.5034
H9	2.1682	1.0964	2.1344	3.3230	2.5173	2.5206	3.0749	1.7611		2.4897	2.4295	4.0545
H10	2.7790	2.1568	1.1007	2.0892	3.7841	2.6037	3.1225	3.0499	2.4897		1.7754	2.3115
H11	3.4871	2.1585	1.0997	2.0880	4.3164	3.7988	3.8077	2.4740	2.4295	1.7754		2.3475
H12	3.7855	3.2258	1.9545	0.9680	4.8106	4.0360	3.4495	3.5034	4.0545	2.3115	2.3475

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	112.957	C1	C2	H8	110.018
C1	C2	H9	110.306	C2	C1	H5	111.123
C2	C1	H6	110.914	C2	C1	H7	110.519
C2	C3	O4	107.930	C2	C3	H10	109.709
C2	C3	H11	109.907	C3	C2	H8	108.198
C3	C2	H9	108.219	C3	O4	H12	107.905
O4	C3	H10	110.878	O4	C3	H11	110.844
H5	C1	H6	107.807	H5	C1	H7	108.397
H6	C1	H7	107.964	H8	C2	H9	106.932
H10	C3	H11	107.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/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
	0.789	0.893	1.004	1.558
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.592	-0.223	2.018
y	-0.223	-27.035	-0.565
z	2.018	-0.565	-26.719

Traceless
	x	y	z
x	4.285	-0.223	2.018
y	-0.223	-2.379	-0.565
z	2.018	-0.565	-1.906

Polar
3z²-r²	-3.811
x²-y²	4.443
xy	-0.223
xz	2.018
yz	-0.565

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

	x	y	z
x	5.900	-0.034	0.122
y	-0.034	5.231	0.034
z	0.122	0.034	4.963

<r²> (average value of r²) Å²

<r²>	94.875
(<r²>)^1/2	9.740

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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