CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-191.858759
Energy at 298.15K	-191.867509
Nuclear repulsion energy	128.288809

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3326	37.29
2	A'	3533	3105	1.12
3	A'	3395	2984	2.44
4	A'	3358	2951	2.20
5	A'	3276	2879	15.40
6	A'	1713	1506	3.86
7	A'	1705	1498	0.98
8	A'	1682	1478	0.91
9	A'	1635	1437	3.96
10	A'	1593	1400	0.38
11	A'	1507	1325	3.83
12	A'	1391	1222	26.14
13	A'	1213	1066	1.12
14	A'	1167	1026	12.09
15	A'	1148	1009	0.20
16	A'	974	856	6.07
17	A'	453	398	3.68
18	A'	278	244	3.35
19	A"	3532	3105	2.58
20	A"	3503	3078	1.06
21	A"	3376	2967	18.73
22	A"	1702	1496	4.30
23	A"	1427	1254	0.25
24	A"	1368	1202	0.70
25	A"	1242	1092	1.95
26	A"	978	860	2.71
27	A"	817	718	2.82
28	A"	341	300	69.11
29	A"	232	204	1.13
30	A"	106	93	2.03

Unscaled Zero Point Vibrational Energy (zpe) 26213.1 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 23038.7 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 mPW1PW91/STO-3G

A	B	C
0.85540	0.12312	0.11464

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.465	1.249	0.000
C2	0.000	0.760	0.000
C3	0.096	-0.789	0.000
O4	1.510	-1.150	0.000
H5	-1.505	2.346	0.000
H6	-1.996	0.886	0.889
H7	-1.996	0.886	-0.889
H8	0.524	1.148	0.887
H9	0.524	1.148	-0.887
H10	-0.435	-1.185	0.894
H11	-0.435	-1.185	-0.894
H12	1.458	-2.169	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5445	2.5667	3.8215	1.0975	1.0977	1.0977	2.1801	2.1801	2.7906	2.7906	4.4975
C2	1.5445		1.5520	2.4348	2.1860	2.1891	2.1891	1.1005	1.1005	2.1850	2.1850	3.2724
C3	2.5667	1.5520		1.4594	3.5195	2.8234	2.8234	2.1725	2.1725	1.1125	1.1125	1.9393
O4	3.8215	2.4348	1.4594		4.6161	4.1506	4.1506	2.6529	2.6529	2.1402	2.1402	1.0210
H5	1.0975	2.1860	3.5195	4.6161		1.7787	1.7787	2.5176	2.5176	3.7966	3.7966	5.4004
H6	1.0977	2.1891	2.8234	4.1506	1.7787		1.7786	2.5339	3.0944	2.5941	3.1478	4.6962
H7	1.0977	2.1891	2.8234	4.1506	1.7787	1.7786		3.0944	2.5339	3.1478	2.5941	4.6962
H8	2.1801	1.1005	2.1725	2.6529	2.5176	2.5339	3.0944		1.7736	2.5227	3.0878	3.5586
H9	2.1801	1.1005	2.1725	2.6529	2.5176	3.0944	2.5339	1.7736		3.0878	2.5227	3.5586
H10	2.7906	2.1850	1.1125	2.1402	3.7966	2.5941	3.1478	2.5227	3.0878		1.7877	2.3124
H11	2.7906	2.1850	1.1125	2.1402	3.7966	3.1478	2.5941	3.0878	2.5227	1.7877		2.3124
H12	4.4975	3.2724	1.9393	1.0210	5.4004	4.6962	4.6962	3.5586	3.5586	2.3124	2.3124

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	111.977	C1	C2	H8	109.891
C1	C2	H9	109.891	C2	C1	H5	110.530
C2	C1	H6	110.758	C2	C1	H7	110.758
C2	C3	O4	107.870	C2	C3	H10	109.066
C2	C3	H11	109.066	C3	C2	H8	108.791
C3	C2	H9	108.791	C3	O4	H12	101.400
O4	C3	H10	111.936	O4	C3	H11	111.936
H5	C1	H6	108.241	H5	C1	H7	108.241
H6	C1	H7	108.218	H8	C2	H9	107.378
H10	C3	H11	106.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.232
2	C	-0.141
3	C	-0.056
4	O	-0.253
5	H	0.079
6	H	0.076
7	H	0.076
8	H	0.080
9	H	0.080
10	H	0.062
11	H	0.062
12	H	0.168

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

	x	y	z	Total
	-1.040	-0.793	0.000	1.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.878	-0.328	0.000
y	-0.328	-20.855	0.000
z	0.000	0.000	-24.355

Traceless
	x	y	z
x	-4.273	-0.328	0.000
y	-0.328	4.761	0.000
z	0.000	0.000	-0.488

Polar
3z²-r²	-0.977
x²-y²	-6.023
xy	-0.328
xz	0.000
yz	0.000

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

	x	y	z
x	2.957	-0.441	0.000
y	-0.441	3.261	0.000
z	0.000	0.000	2.359

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-191.858749
Energy at 298.15K
HF Energy	-191.858749
Nuclear repulsion energy	130.656229

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 mPW1PW91/STO-3G

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	3788	3329	37.63	55.99	0.30	0.46
2	A	3538	3109	0.77	15.84	0.74	0.85
3	A	3532	3104	2.07	24.66	0.73	0.84
4	A	3499	3075	1.28	38.78	0.75	0.86
5	A	3391	2981	6.96	32.02	0.10	0.19
6	A	3375	2966	14.22	36.81	0.72	0.84
7	A	3359	2952	2.47	41.60	0.02	0.04
8	A	3275	2879	15.75	38.81	0.14	0.24
9	A	1709	1502	2.67	7.96	0.74	0.85
10	A	1700	1495	3.21	1.66	0.75	0.86
11	A	1696	1490	4.78	22.55	0.75	0.86
12	A	1672	1470	0.54	21.50	0.75	0.86
13	A	1634	1436	4.88	3.12	0.67	0.80
14	A	1588	1396	1.25	5.65	0.73	0.84
15	A	1517	1333	5.90	1.04	0.75	0.86
16	A	1457	1281	18.16	17.84	0.75	0.86
17	A	1388	1220	7.91	6.93	0.73	0.85
18	A	1347	1184	2.31	12.09	0.71	0.83
19	A	1235	1085	0.44	3.94	0.46	0.63
20	A	1229	1080	2.48	2.01	0.68	0.81
21	A	1176	1033	10.12	5.00	0.72	0.83
22	A	1083	952	11.48	4.02	0.69	0.82
23	A	1006	884	2.75	0.63	0.63	0.77
24	A	946	831	1.86	8.34	0.20	0.33
25	A	838	737	2.63	0.45	0.48	0.64
26	A	482	423	3.49	0.24	0.66	0.80
27	A	351	309	44.57	5.23	0.75	0.86
28	A	298	262	27.08	3.00	0.72	0.84
29	A	207	182	1.43	0.06	0.66	0.80
30	A	122	108	3.16	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 26218.7 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 23043.6 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 mPW1PW91/STO-3G

A	B	C
0.46376	0.16670	0.14060

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.549	-0.528	0.139
C2	-0.655	0.651	-0.300
C3	0.776	0.555	0.293
O4	1.400	-0.657	-0.226
H5	-2.539	-0.460	-0.331
H6	-1.683	-0.529	1.229
H7	-1.088	-1.480	-0.152
H8	-0.580	0.668	-1.398
H9	-1.104	1.605	0.017
H10	0.710	0.544	1.404
H11	1.346	1.468	0.009
H12	2.311	-0.628	0.234

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5439	2.5698	2.9744	1.0975	1.0976	1.0973	2.1762	2.1824	2.8022	3.5193	3.8624
C2	1.5439		1.5523	2.4372	2.1871	2.1882	2.1798	1.1006	1.1008	2.1862	2.1839	3.2740
C3	2.5698	1.5523		1.4592	3.5223	2.8456	2.7958	2.1711	2.1704	1.1125	1.1127	1.9392
O4	2.9744	2.4372	1.4592		3.9448	3.4113	2.6215	2.6556	3.3828	2.1390	2.1382	1.0208
H5	1.0975	2.1871	3.5223	3.9448		1.7802	1.7823	2.4999	2.5385	3.8171	4.3504	4.8850
H6	1.0976	2.1882	2.8456	3.4113	1.7802		1.7794	3.0908	2.5212	2.6284	3.8278	4.1169
H7	1.0973	2.1798	2.7958	2.6215	1.7823	1.7794		2.5353	3.0897	3.1228	3.8265	3.5250
H8	2.1762	1.1006	2.1711	2.6556	2.4999	3.0908	2.5353		1.7764	3.0874	2.5165	3.5643
H9	2.1824	1.1008	2.1704	3.3828	2.5385	2.5212	3.0897	1.7764		2.5172	2.4542	4.0857
H10	2.8022	2.1862	1.1125	2.1390	3.8171	2.6284	3.1228	3.0874	2.5172		1.7895	2.3034
H11	3.5193	2.1839	1.1127	2.1382	4.3504	3.8278	3.8265	2.5165	2.4542	1.7895		2.3179
H12	3.8624	3.2740	1.9392	1.0208	4.8850	4.1169	3.5250	3.5643	4.0857	2.3034	2.3179

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	112.195	C1	C2	H8	109.618
C1	C2	H9	110.089	C2	C1	H5	110.650
C2	C1	H6	110.734	C2	C1	H7	110.094
C2	C3	O4	108.017	C2	C3	H10	109.135
C2	C3	H11	108.944	C3	C2	H8	108.648
C3	C2	H9	108.579	C3	O4	H12	101.411
O4	C3	H10	111.851	O4	C3	H11	111.775
H5	C1	H6	108.380	H5	C1	H7	108.590
H6	C1	H7	108.322	H8	C2	H9	107.589
H10	C3	H11	107.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.231
2	C	-0.140
3	C	-0.057
4	O	-0.254
5	H	0.076
6	H	0.073
7	H	0.086
8	H	0.079
9	H	0.074
10	H	0.062
11	H	0.062
12	H	0.169

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

	x	y	z	Total
	0.544	0.835	0.824	1.293
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.589	0.309	1.557
y	0.309	-24.961	-0.423
z	1.557	-0.423	-24.423

Traceless
	x	y	z
x	3.103	0.309	1.557
y	0.309	-1.955	-0.423
z	1.557	-0.423	-1.148

Polar
3z²-r²	-2.296
x²-y²	3.372
xy	0.309
xz	1.557
yz	-0.423

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

	x	y	z
x	3.327	-0.215	0.145
y	-0.215	2.726	0.071
z	0.145	0.071	2.478

<r²> (average value of r²) Å²

<r²>	95.992
(<r²>)^1/2	9.798

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

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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