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 PBEPBE/STO-3G

	hartrees
Energy at 0K	-191.626251
Energy at 298.15K	-191.634869
Nuclear repulsion energy	127.221886

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3255	46.41
2	A'	3417	3122	1.94
3	A'	3279	2996	3.82
4	A'	3248	2968	2.95
5	A'	3132	2862	23.48
6	A'	1659	1516	3.82
7	A'	1650	1507	1.21
8	A'	1626	1486	1.17
9	A'	1571	1435	4.38
10	A'	1533	1401	0.75
11	A'	1448	1323	2.84
12	A'	1337	1222	24.42
13	A'	1161	1061	1.47
14	A'	1108	1012	6.55
15	A'	1096	1001	7.97
16	A'	936	856	6.30
17	A'	435	398	3.48
18	A'	268	245	3.02
19	A"	3416	3121	4.06
20	A"	3383	3090	1.72
21	A"	3222	2944	26.96
22	A"	1649	1507	4.43
23	A"	1376	1257	0.37
24	A"	1316	1203	0.39
25	A"	1192	1089	1.17
26	A"	946	864	2.51
27	A"	791	723	3.31
28	A"	335	307	62.19
29	A"	227	207	0.85
30	A"	100	91	1.77

Unscaled Zero Point Vibrational Energy (zpe) 25210.8 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 23032.6 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 PBEPBE/STO-3G

A	B	C
0.83879	0.12138	0.11295

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.474	1.259	0.000
C2	0.000	0.765	0.000
C3	0.093	-0.796	0.000
O4	1.525	-1.156	0.000
H5	-1.513	2.364	0.000
H6	-2.010	0.893	0.896
H7	-2.010	0.893	-0.896
H8	0.529	1.155	0.894
H9	0.529	1.155	-0.894
H10	-0.447	-1.194	0.902
H11	-0.447	-1.194	-0.902
H12	1.458	-2.192	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5547	2.5839	3.8499	1.1060	1.1063	1.1063	2.1955	2.1955	2.8075	2.8075	4.5284
C2	1.5547		1.5632	2.4520	2.2016	2.2043	2.2043	1.1093	1.1093	2.2016	2.2016	3.2969
C3	2.5839	1.5632		1.4762	3.5445	2.8421	2.8421	2.1892	2.1892	1.1236	1.1236	1.9527
O4	3.8499	2.4520	1.4762		4.6493	4.1825	4.1825	2.6700	2.6700	2.1681	2.1681	1.0389
H5	1.1060	2.2016	3.5445	4.6493		1.7926	1.7926	2.5356	2.5356	3.8218	3.8218	5.4393
H6	1.1063	2.2043	2.8421	4.1825	1.7926		1.7924	2.5517	3.1171	2.6073	3.1670	4.7274
H7	1.1063	2.2043	2.8421	4.1825	1.7926	1.7924		3.1171	2.5517	3.1670	2.6073	4.7274
H8	2.1955	1.1093	2.1892	2.6700	2.5356	2.5517	3.1171		1.7881	2.5426	3.1127	3.5868
H9	2.1955	1.1093	2.1892	2.6700	2.5356	3.1171	2.5517	1.7881		3.1127	2.5426	3.5868
H10	2.8075	2.2016	1.1236	2.1681	3.8218	2.6073	3.1670	2.5426	3.1127		1.8031	2.3318
H11	2.8075	2.2016	1.1236	2.1681	3.8218	3.1670	2.6073	3.1127	2.5426	1.8031		2.3318
H12	4.5284	3.2969	1.9527	1.0389	5.4393	4.7274	4.7274	3.5868	3.5868	2.3318	2.3318

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	111.943	C1	C2	H8	109.877
C1	C2	H9	109.877	C2	C1	H5	110.543
C2	C1	H6	110.740	C2	C1	H7	110.740
C2	C3	O4	107.525	C2	C3	H10	108.959
C2	C3	H11	108.959	C3	C2	H8	108.814
C3	C2	H9	108.814	C3	O4	H12	100.418
O4	C3	H10	112.305	O4	C3	H11	112.305
H5	C1	H6	108.256	H5	C1	H7	108.256
H6	C1	H7	108.214	H8	C2	H9	107.396
H10	C3	H11	106.719

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.233
2	C	-0.144
3	C	-0.068
4	O	-0.228
5	H	0.080
6	H	0.077
7	H	0.077
8	H	0.080
9	H	0.080
10	H	0.061
11	H	0.061
12	H	0.160

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

	x	y	z	Total
	-0.951	-0.756	0.000	1.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.618	-0.369	0.000
y	-0.369	-20.898	0.000
z	0.000	0.000	-24.343

Traceless
	x	y	z
x	-3.997	-0.369	0.000
y	-0.369	4.582	0.000
z	0.000	0.000	-0.585

Polar
3z²-r²	-1.171
x²-y²	-5.719
xy	-0.369
xz	0.000
yz	0.000

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

	x	y	z
x	3.077	-0.474	0.000
y	-0.474	3.360	0.000
z	0.000	0.000	2.391

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-191.626294
Energy at 298.15K
HF Energy	-191.626294
Nuclear repulsion energy	129.639733

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 PBEPBE/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	3567	3259	46.69	55.07	0.30	0.46
2	A	3421	3126	1.51	15.46	0.74	0.85
3	A	3417	3121	3.23	24.71	0.73	0.84
4	A	3380	3088	1.90	39.58	0.75	0.86
5	A	3276	2993	5.54	33.27	0.13	0.22
6	A	3249	2968	2.53	45.25	0.01	0.02
7	A	3222	2944	25.95	37.14	0.74	0.85
8	A	3133	2862	24.18	43.06	0.12	0.21
9	A	1655	1512	3.24	7.92	0.74	0.85
10	A	1645	1503	2.63	2.15	0.72	0.84
11	A	1641	1499	5.64	23.05	0.75	0.86
12	A	1617	1477	0.62	20.70	0.74	0.85
13	A	1571	1435	5.12	3.92	0.63	0.77
14	A	1527	1395	0.98	6.40	0.73	0.84
15	A	1458	1332	5.98	1.51	0.75	0.86
16	A	1403	1282	15.78	18.03	0.75	0.86
17	A	1337	1222	8.19	7.05	0.72	0.84
18	A	1291	1180	1.78	12.29	0.71	0.83
19	A	1183	1081	0.70	3.74	0.50	0.66
20	A	1176	1074	1.48	1.62	0.70	0.82
21	A	1124	1027	9.39	4.72	0.73	0.84
22	A	1032	943	15.57	3.15	0.70	0.82
23	A	971	887	2.63	0.68	0.65	0.79
24	A	909	831	1.84	7.91	0.20	0.33
25	A	808	739	2.70	0.45	0.48	0.65
26	A	466	426	3.31	0.27	0.66	0.79
27	A	342	313	41.45	5.71	0.75	0.86
28	A	289	264	22.15	2.92	0.72	0.84
29	A	198	181	1.61	0.08	0.69	0.82
30	A	117	107	2.87	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25211.5 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 23033.2 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 PBEPBE/STO-3G

A	B	C
0.45325	0.16532	0.13897

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.554	-0.533	0.143
C2	-0.660	0.657	-0.304
C3	0.782	0.565	0.293
O4	1.402	-0.669	-0.228
H5	-2.549	-0.479	-0.338
H6	-1.696	-0.527	1.240
H7	-1.077	-1.490	-0.140
H8	-0.586	0.672	-1.410
H9	-1.116	1.617	0.015
H10	0.715	0.566	1.415
H11	1.357	1.485	-0.000
H12	2.326	-0.629	0.246

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5539	2.5859	2.9827	1.1060	1.1061	1.1059	2.1915	2.1989	2.8245	3.5453	3.8825
C2	1.5539		1.5636	2.4530	2.2035	2.2034	2.1930	1.1095	1.1098	2.2031	2.2016	3.2975
C3	2.5859	1.5636		1.4762	3.5469	2.8684	2.8050	2.1875	2.1875	1.1234	1.1238	1.9528
O4	2.9827	2.4530	1.4762		3.9571	3.4310	2.6133	2.6739	3.4096	2.1664	2.1664	1.0386
H5	1.1060	2.2035	3.5469	3.9571		1.7944	1.7968	2.5150	2.5634	3.8494	4.3843	4.9116
H6	1.1061	2.2034	2.8684	3.4310	1.7944		1.7931	3.1133	2.5368	2.6531	3.8606	4.1438
H7	1.1059	2.1930	2.8050	2.6133	1.7968	1.7931		2.5551	3.1117	3.1398	3.8465	3.5311
H8	2.1915	1.1095	2.1875	2.6739	2.5150	3.1133	2.5551		1.7906	3.1124	2.5347	3.5938
H9	2.1989	1.1098	2.1875	3.4096	2.5634	2.5368	3.1117	1.7906		2.5334	2.4759	4.1165
H10	2.8245	2.2031	1.1234	2.1664	3.8494	2.6531	3.1398	3.1124	2.5334		1.8051	2.3213
H11	3.5453	2.2016	1.1238	2.1664	4.3843	3.8606	3.8465	2.5347	2.4759	1.8051		2.3392
H12	3.8825	3.2975	1.9528	1.0386	4.9116	4.1438	3.5311	3.5938	4.1165	2.3213	2.3392

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	112.093	C1	C2	H8	109.605
C1	C2	H9	110.163	C2	C1	H5	110.745
C2	C1	H6	110.729	C2	C1	H7	109.931
C2	C3	O4	107.570	C2	C3	H10	109.057
C2	C3	H11	108.920	C3	C2	H8	108.652
C3	C2	H9	108.631	C3	O4	H12	100.441
O4	C3	H10	112.184	O4	C3	H11	112.159
H5	C1	H6	108.413	H5	C1	H7	108.644
H6	C1	H7	108.310	H8	C2	H9	107.577
H10	C3	H11	106.889

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.233
2	C	-0.143
3	C	-0.069
4	O	-0.229
5	H	0.076
6	H	0.074
7	H	0.086
8	H	0.079
9	H	0.075
10	H	0.061
11	H	0.061
12	H	0.160

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

	x	y	z	Total
	0.537	0.760	0.763	1.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.590	0.231	1.486
y	0.231	-24.875	-0.387
z	1.486	-0.387	-24.380

Traceless
	x	y	z
x	3.038	0.231	1.486
y	0.231	-1.890	-0.387
z	1.486	-0.387	-1.148

Polar
3z²-r²	-2.295
x²-y²	3.285
xy	0.231
xz	1.486
yz	-0.387

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

	x	y	z
x	3.432	-0.217	0.153
y	-0.217	2.815	0.082
z	0.153	0.082	2.527

<r²> (average value of r²) Å²

<r²>	96.975
(<r²>)^1/2	9.848

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

using model chemistry: PBEPBE/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: PBEPBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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