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 CBS-Q

	hartrees
Energy at 0K	-193.993536
Energy at 298.15K	-194.003028
Nuclear repulsion energy	131.023758

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4122	4122	32.41
2	A'	3258	3258	52.82
3	A'	3205	3205	26.44
4	A'	3182	3182	46.08
5	A'	3150	3150	61.66
6	A'	1669	1669	4.28
7	A'	1647	1647	5.54
8	A'	1629	1629	0.23
9	A'	1608	1608	4.67
10	A'	1554	1554	0.29
11	A'	1475	1475	14.85
12	A'	1370	1370	94.58
13	A'	1193	1193	41.94
14	A'	1173	1173	57.95
15	A'	1106	1106	2.35
16	A'	949	949	5.42
17	A'	487	487	11.97
18	A'	295	295	5.23
19	A"	3258	3258	112.47
20	A"	3231	3231	0.50
21	A"	3178	3178	66.88
22	A"	1636	1636	5.34
23	A"	1438	1438	0.07
24	A"	1384	1384	0.72
25	A"	1294	1294	3.54
26	A"	969	969	3.10
27	A"	816	816	0.09
28	A"	318	318	157.68
29	A"	249	249	3.46
30	A"	140	140	5.49

Unscaled Zero Point Vibrational Energy (zpe) 25492.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 25492.0 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 CBS-Q

A	B	C
0.88101	0.12712	0.11850

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	1.228	0.000
C2	0.000	0.737	0.000
C3	0.104	-0.779	0.000
O4	1.464	-1.124	0.000
H5	-1.490	2.315	0.000
H6	-1.988	0.879	0.879
H7	-1.988	0.879	-0.879
H8	0.527	1.117	0.873
H9	0.527	1.117	-0.873
H10	-0.397	-1.188	0.880
H11	-0.397	-1.188	-0.880
H12	1.561	-2.061	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5295	2.5376	3.7438	1.0876	1.0892	1.0892	2.1629	2.1629	2.7783	2.7783	4.4582
C2	1.5295		1.5196	2.3680	2.1705	2.1780	2.1780	1.0883	1.0883	2.1539	2.1539	3.2040
C3	2.5376	1.5196		1.4029	3.4807	2.8098	2.8098	2.1296	2.1296	1.0925	1.0925	1.9405
O4	3.7438	2.3680	1.4029		4.5339	4.0860	4.0860	2.5810	2.5810	2.0597	2.0597	0.9419
H5	1.0876	2.1705	3.4807	4.5339		1.7563	1.7563	2.5037	2.5037	3.7739	3.7739	5.3348
H6	1.0892	2.1780	2.8098	4.0860	1.7563		1.7589	2.5260	3.0744	2.6076	3.1457	4.6908
H7	1.0892	2.1780	2.8098	4.0860	1.7563	1.7589		3.0744	2.5260	3.1457	2.6076	4.6908
H8	2.1629	1.0883	2.1296	2.5810	2.5037	2.5260	3.0744		1.7462	2.4835	3.0400	3.4539
H9	2.1629	1.0883	2.1296	2.5810	2.5037	3.0744	2.5260	1.7462		3.0400	2.4835	3.4539
H10	2.7783	2.1539	1.0925	2.0597	3.7739	2.6076	3.1457	2.4835	3.0400		1.7604	2.3174
H11	2.7783	2.1539	1.0925	2.0597	3.7739	3.1457	2.6076	3.0400	2.4835	1.7604		2.3174
H12	4.4582	3.2040	1.9405	0.9419	5.3348	4.6908	4.6908	3.4539	3.4539	2.3174	2.3174

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	112.661	C1	C2	H8	110.286
C1	C2	H9	110.286	C2	C1	H5	110.940
C2	C1	H6	111.437	C2	C1	H7	111.437
C2	C3	O4	108.176	C2	C3	H10	110.015
C2	C3	H11	110.015	C3	C2	H8	108.355
C3	C2	H9	108.355	C3	O4	H12	110.151
O4	C3	H10	110.647	O4	C3	H11	110.647
H5	C1	H6	107.577	H5	C1	H7	107.577
H6	C1	H7	107.684	H8	C2	H9	106.690
H10	C3	H11	107.348

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-193.993446
Energy at 298.15K	-193.987009
HF Energy	-193.107396
Nuclear repulsion energy	133.247210

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 CBS-Q

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	4123	4123	34.83	106.36	0.32	0.48
2	A	3284	3284	39.57	40.94	0.71	0.83
3	A	3250	3250	85.46	52.24	0.56	0.72
4	A	3229	3229	25.49	94.25	0.74	0.85
5	A	3197	3197	67.57	150.01	0.06	0.12
6	A	3187	3187	90.01	112.38	0.23	0.38
7	A	3179	3179	9.52	57.19	0.75	0.86
8	A	3152	3152	66.97	78.42	0.20	0.34
9	A	1667	1667	2.76	6.47	0.73	0.84
10	A	1646	1646	6.70	6.38	0.74	0.85
11	A	1632	1632	5.25	19.86	0.75	0.86
12	A	1618	1618	1.33	19.44	0.74	0.85
13	A	1602	1602	6.23	1.87	0.20	0.34
14	A	1555	1555	2.53	2.18	0.74	0.85
15	A	1505	1505	2.41	1.12	0.75	0.86
16	A	1443	1443	36.35	15.66	0.72	0.83
17	A	1389	1389	4.85	9.02	0.75	0.85
18	A	1362	1362	67.05	2.62	0.75	0.86
19	A	1268	1268	11.84	1.28	0.29	0.45
20	A	1216	1216	11.43	5.42	0.65	0.78
21	A	1159	1159	58.20	3.13	0.60	0.75
22	A	1069	1069	20.34	6.58	0.75	0.86
23	A	1000	1000	2.96	0.91	0.74	0.85
24	A	918	918	1.79	12.78	0.16	0.28
25	A	834	834	0.66	0.88	0.39	0.56
26	A	511	511	9.93	0.26	0.54	0.70
27	A	354	354	31.65	0.94	0.63	0.77
28	A	300	300	131.15	3.58	0.72	0.84
29	A	246	246	2.97	0.05	0.56	0.72
30	A	154	154	6.36	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25523.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 25523.6 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 CBS-Q

A	B	C
0.47379	0.17346	0.14568

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	-0.511	0.126
C2	-0.628	0.643	-0.285
C3	0.774	0.533	0.292
O4	1.376	-0.629	-0.215
H5	-2.534	-0.396	-0.311
H6	-1.663	-0.550	1.208
H7	-1.136	-1.462	-0.201
H8	-0.548	0.684	-1.370
H9	-1.057	1.593	0.037
H10	0.726	0.495	1.383
H11	1.357	1.415	0.020
H12	2.234	-0.739	0.157

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5294	2.5471	2.9422	1.0883	1.0896	1.0856	2.1580	2.1609	2.7826	3.4831	3.7850
C2	1.5294		1.5206	2.3754	2.1702	2.1738	2.1678	1.0887	1.0902	2.1543	2.1516	3.2098
C3	2.5471	1.5206		1.4037	3.4879	2.8193	2.8060	2.1296	2.1304	1.0926	1.0917	1.9415
O4	2.9422	2.3754	1.4037		3.9179	3.3566	2.6472	2.6003	3.3043	2.0591	2.0574	0.9419
H5	1.0883	2.1702	3.4879	3.9179		1.7584	1.7613	2.4956	2.5012	3.7801	4.3038	4.8031
H6	1.0896	2.1738	2.8193	3.3566	1.7584		1.7596	3.0682	2.5160	2.6129	3.7935	4.0406
H7	1.0856	2.1678	2.8060	2.6472	1.7613	1.7596		2.5136	3.0653	3.1319	3.8135	3.4660
H8	2.1580	1.0887	2.1296	2.6003	2.4956	3.0682	2.5136		1.7510	3.0401	2.4691	3.4787
H9	2.1609	1.0902	2.1304	3.3043	2.5012	2.5160	3.0653	1.7510		2.4890	2.4200	4.0351
H10	2.7826	2.1543	1.0926	2.0591	3.7801	2.6129	3.1319	3.0401	2.4890		1.7617	2.3022
H11	3.4831	2.1516	1.0917	2.0574	4.3038	3.7935	3.8135	2.4691	2.4200	1.7617		2.3300
H12	3.7850	3.2098	1.9415	0.9419	4.8031	4.0406	3.4660	3.4787	4.0351	2.3022	2.3300

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	113.256	C1	C2	H8	109.882
C1	C2	H9	110.024	C2	C1	H5	110.880
C2	C1	H6	111.088	C2	C1	H7	110.846
C2	C3	O4	108.576	C2	C3	H10	109.970
C2	C3	H11	109.810	C3	C2	H8	108.267
C3	C2	H9	108.241	C3	O4	H12	110.177
O4	C3	H10	110.528	O4	C3	H11	110.441
H5	C1	H6	107.684	H5	C1	H7	108.229
H6	C1	H7	107.984	H8	C2	H9	106.955
H10	C3	H11	107.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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