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 QCISD/6-311G**

	hartrees
Energy at 0K	-193.878840
Energy at 298.15K	-193.887759
Nuclear repulsion energy	130.309012

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 QCISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3922	3742	22.80
2	A'	3127	2984	36.75
3	A'	3066	2925	25.12
4	A'	3046	2907	30.17
5	A'	3002	2864	55.98
6	A'	1556	1485	3.86
7	A'	1534	1464	4.37
8	A'	1518	1448	0.63
9	A'	1500	1431	2.61
10	A'	1443	1377	0.65
11	A'	1377	1314	8.77
12	A'	1296	1237	59.17
13	A'	1128	1077	17.95
14	A'	1105	1055	62.12
15	A'	1069	1020	10.18
16	A'	907	865	4.22
17	A'	464	442	10.23
18	A'	275	263	4.06
19	A"	3123	2980	77.46
20	A"	3101	2958	0.22
21	A"	3034	2894	51.14
22	A"	1521	1452	6.19
23	A"	1341	1279	0.05
24	A"	1294	1234	0.12
25	A"	1213	1157	2.30
26	A"	917	875	2.71
27	A"	782	747	0.11
28	A"	248	237	75.16
29	A"	232	221	37.71
30	A"	122	116	9.28

Unscaled Zero Point Vibrational Energy (zpe) 24130.4 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 23022.8 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 QCISD/6-311G**

A	B	C
0.88441	0.12680	0.11830

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	1.228	0.000
C2	0.000	0.742	0.000
C3	0.101	-0.777	0.000
O4	1.478	-1.127	0.000
H5	-1.502	2.322	0.000
H6	-1.989	0.867	0.887
H7	-1.989	0.867	-0.887
H8	0.529	1.122	0.883
H9	0.529	1.122	-0.883
H10	-0.410	-1.178	0.890
H11	-0.410	-1.178	-0.890
H12	1.525	-2.083	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5317	2.5357	3.7595	1.0955	1.0972	1.0972	2.1719	2.1719	2.7689	2.7689	4.4530
C2	1.5317		1.5218	2.3827	2.1801	2.1811	2.1811	1.0970	1.0970	2.1556	2.1556	3.2104
C3	2.5357	1.5218		1.4214	3.4886	2.8025	2.8025	2.1370	2.1370	1.1023	1.1023	1.9330
O4	3.7595	2.3827	1.4214		4.5581	4.0966	4.0966	2.5955	2.5955	2.0885	2.0885	0.9574
H5	1.0955	2.1801	3.4886	4.5581		1.7720	1.7720	2.5189	2.5189	3.7729	3.7729	5.3451
H6	1.0972	2.1811	2.8025	4.0966	1.7720		1.7737	2.5306	3.0879	2.5834	3.1357	4.6732
H7	1.0972	2.1811	2.8025	4.0966	1.7720	1.7737		3.0879	2.5306	3.1357	2.5834	4.6732
H8	2.1719	1.0970	2.1370	2.5955	2.5189	2.5306	3.0879		1.7654	2.4842	3.0521	3.4703
H9	2.1719	1.0970	2.1370	2.5955	2.5189	3.0879	2.5306	1.7654		3.0521	2.4842	3.4703
H10	2.7689	2.1556	1.1023	2.0885	3.7729	2.5834	3.1357	2.4842	3.0521		1.7809	2.3149
H11	2.7689	2.1556	1.1023	2.0885	3.7729	3.1357	2.5834	3.0521	2.4842	1.7809		2.3149
H12	4.4530	3.2104	1.9330	0.9574	5.3451	4.6732	4.6732	3.4703	3.4703	2.3149	2.3149

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	112.289	C1	C2	H8	110.334
C1	C2	H9	110.334	C2	C1	H5	111.079
C2	C1	H6	111.049	C2	C1	H7	111.049
C2	C3	O4	108.059	C2	C3	H10	109.428
C2	C3	H11	109.428	C3	C2	H8	108.282
C3	C2	H9	108.282	C3	O4	H12	107.083
O4	C3	H10	111.069	O4	C3	H11	111.069
H5	C1	H6	107.832	H5	C1	H7	107.832
H6	C1	H7	107.849	H8	C2	H9	107.150
H10	C3	H11	107.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-193.879473
Energy at 298.15K
HF Energy	-193.168583
Nuclear repulsion energy	132.699046

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 QCISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3743	24.94
2	A	3149	3004	27.33
3	A	3120	2977	55.64
4	A	3097	2955	20.84
5	A	3059	2919	50.16
6	A	3050	2910	42.58
7	A	3040	2900	30.75
8	A	3005	2867	60.02
9	A	1551	1480	3.17
10	A	1532	1462	6.25
11	A	1517	1447	6.59
12	A	1502	1433	1.95
13	A	1492	1424	1.73
14	A	1443	1377	3.50
15	A	1404	1339	1.19
16	A	1350	1288	26.73
17	A	1300	1240	1.07
18	A	1281	1222	39.94
19	A	1188	1133	6.66
20	A	1152	1099	13.06
21	A	1101	1050	36.60
22	A	1011	965	31.67
23	A	942	899	2.30
24	A	888	847	1.68
25	A	787	751	0.86
26	A	486	463	8.37
27	A	331	316	5.87
28	A	247	236	70.66
29	A	234	223	38.89
30	A	142	136	10.39

Unscaled Zero Point Vibrational Energy (zpe) 24161.0 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 23052.0 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 QCISD/6-311G**

A	B	C
0.47529	0.17263	0.14509

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	-0.520	0.128
C2	-0.634	0.651	-0.288
C3	0.772	0.546	0.291
O4	1.367	-0.642	-0.218
H5	-2.532	-0.423	-0.305
H6	-1.636	-0.556	1.220
H7	-1.097	-1.468	-0.202
H8	-0.553	0.694	-1.381
H9	-1.073	1.601	0.045
H10	0.714	0.515	1.391
H11	1.359	1.432	0.004
H12	2.232	-0.719	0.185

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5319	2.5418	2.9208	1.0960	1.0977	1.0937	2.1695	2.1712	2.7752	3.4887	3.7683
C2	1.5319		1.5233	2.3834	2.1811	2.1756	2.1706	1.0976	1.0984	2.1568	2.1599	3.2115
C3	2.5418	1.5233		1.4229	3.4941	2.8058	2.7912	2.1385	2.1392	1.1024	1.1010	1.9351
O4	2.9208	2.3834	1.4229		3.9066	3.3308	2.5992	2.6130	3.3250	2.0872	2.0859	0.9573
H5	1.0960	2.1811	3.4941	3.9066		1.7745	1.7784	2.5142	2.5197	3.7807	4.3215	4.7988
H6	1.0977	2.1756	2.8058	3.3308	1.7745		1.7737	3.0825	2.5200	2.5876	3.7943	4.0075
H7	1.0937	2.1706	2.7912	2.5992	1.7784	1.7737		2.5221	3.0793	3.1228	3.8058	3.4345
H8	2.1695	1.0976	2.1385	2.6130	2.5142	3.0825	2.5221		1.7683	3.0535	2.4738	3.4943
H9	2.1712	1.0984	2.1392	3.3250	2.5197	2.5200	3.0793	1.7683		2.4866	2.4379	4.0406
H10	2.7752	2.1568	1.1024	2.0872	3.7807	2.5876	3.1228	3.0535	2.4866		1.7834	2.2990
H11	3.4887	2.1599	1.1010	2.0859	4.3215	3.7943	3.8058	2.4738	2.4379	1.7834		2.3286
H12	3.7683	3.2115	1.9351	0.9573	4.7988	4.0075	3.4345	3.4943	4.0406	2.2990	2.3286

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	112.598	C1	C2	H8	110.090
C1	C2	H9	110.179	C2	C1	H5	111.108
C2	C1	H6	110.564	C2	C1	H7	110.408
C2	C3	O4	107.942	C2	C3	H10	109.410
C2	C3	H11	109.737	C3	C2	H8	108.267
C3	C2	H9	108.275	C3	O4	H12	107.151
O4	C3	H10	110.846	O4	C3	H11	110.828
H5	C1	H6	107.980	H5	C1	H7	108.616
H6	C1	H7	108.067	H8	C2	H9	107.260
H10	C3	H11	108.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: QCISD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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