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 MP2/3-21G

	hartrees
Energy at 0K	-192.435408
Energy at 298.15K	-192.444423
Nuclear repulsion energy	128.811795

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3351	0.47
2	A'	3160	3016	26.83
3	A'	3112	2971	15.74
4	A'	3082	2942	18.25
5	A'	3031	2893	41.49
6	A'	1632	1558	3.09
7	A'	1607	1534	4.84
8	A'	1596	1523	2.22
9	A'	1508	1439	7.78
10	A'	1490	1422	2.29
11	A'	1403	1339	2.31
12	A'	1295	1236	48.90
13	A'	1134	1082	7.99
14	A'	1042	995	17.06
15	A'	1008	962	40.80
16	A'	898	857	11.00
17	A'	452	431	11.29
18	A'	273	261	7.22
19	A"	3168	3024	51.08
20	A"	3141	2999	2.90
21	A"	3063	2924	58.20
22	A"	1606	1533	7.53
23	A"	1387	1324	0.89
24	A"	1325	1264	0.00
25	A"	1221	1165	0.71
26	A"	960	917	3.41
27	A"	809	772	0.95
28	A"	298	285	136.68
29	A"	246	235	6.39
30	A"	134	128	5.06

Unscaled Zero Point Vibrational Energy (zpe) 24295.1 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 23189.7 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 MP2/3-21G

A	B	C
0.85947	0.12452	0.11589

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.464	1.244	0.000
C2	0.000	0.742	0.000
C3	0.073	-0.791	0.000
O4	1.508	-1.126	0.000
H5	-1.499	2.338	0.000
H6	-1.994	0.884	0.889
H7	-1.994	0.884	-0.889
H8	0.533	1.106	0.884
H9	0.533	1.106	-0.884
H10	-0.440	-1.184	0.890
H11	-0.440	-1.184	-0.890
H12	1.585	-2.115	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5478	2.5506	3.8008	1.0946	1.0960	1.0960	2.1881	2.1881	2.7816	2.7816	4.5367
C2	1.5478		1.5344	2.3999	2.1899	2.1879	2.1879	1.0947	1.0947	2.1669	2.1669	3.2670
C3	2.5506	1.5344		1.4727	3.5020	2.8052	2.8052	2.1429	2.1429	1.1004	1.1004	2.0096
O4	3.8008	2.3999	1.4727		4.5866	4.1339	4.1339	2.5908	2.5908	2.1425	2.1425	0.9924
H5	1.0946	2.1899	3.5020	4.5866		1.7753	1.7753	2.5352	2.5352	3.7843	3.7843	5.4169
H6	1.0960	2.1879	2.8052	4.1339	1.7753		1.7774	2.5369	3.0949	2.5865	3.1390	4.7533
H7	1.0960	2.1879	2.8052	4.1339	1.7753	1.7774		3.0949	2.5369	3.1390	2.5865	4.7533
H8	2.1881	1.0947	2.1429	2.5908	2.5352	2.5369	3.0949		1.7682	2.4887	3.0563	3.5021
H9	2.1881	1.0947	2.1429	2.5908	2.5352	3.0949	2.5369	1.7682		3.0563	2.4887	3.5021
H10	2.7816	2.1669	1.1004	2.1425	3.7843	2.5865	3.1390	2.4887	3.0563		1.7799	2.4004
H11	2.7816	2.1669	1.1004	2.1425	3.7843	3.1390	2.5865	3.0563	2.4887	1.7799		2.4004
H12	4.5367	3.2670	2.0096	0.9924	5.4169	4.7533	4.7533	3.5021	3.5021	2.4004	2.4004

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	111.689	C1	C2	H8	110.625
C1	C2	H9	110.625	C2	C1	H5	110.772
C2	C1	H6	110.537	C2	C1	H7	110.537
C2	C3	O4	105.873	C2	C3	H10	109.552
C2	C3	H11	109.552	C3	C2	H8	108.017
C3	C2	H9	108.017	C3	O4	H12	107.621
O4	C3	H10	111.937	O4	C3	H11	111.937
H5	C1	H6	108.274	H5	C1	H7	108.274
H6	C1	H7	108.362	H8	C2	H9	107.726
H10	C3	H11	107.959

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-192.436821
Energy at 298.15K
HF Energy	-192.041426
Nuclear repulsion energy	131.728400

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 MP2/3-21G

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	3516	3356	0.73	131.89	0.32	0.48
2	A	3198	3052	13.37	27.52	0.71	0.83
3	A	3158	3014	45.03	36.60	0.60	0.75
4	A	3142	2999	10.00	77.38	0.73	0.84
5	A	3099	2958	30.79	86.14	0.10	0.18
6	A	3087	2947	23.14	76.93	0.06	0.11
7	A	3070	2931	52.14	70.42	0.75	0.86
8	A	3035	2897	45.91	79.51	0.16	0.27
9	A	1627	1553	2.83	8.57	0.70	0.83
10	A	1618	1544	5.80	15.36	0.75	0.86
11	A	1598	1525	7.45	26.62	0.75	0.86
12	A	1579	1507	2.96	16.92	0.75	0.85
13	A	1502	1434	8.57	1.66	0.68	0.81
14	A	1475	1408	4.83	3.15	0.69	0.82
15	A	1443	1377	0.21	4.31	0.75	0.85
16	A	1383	1320	8.32	18.47	0.73	0.84
17	A	1315	1256	8.73	8.80	0.74	0.85
18	A	1286	1228	27.78	15.67	0.74	0.85
19	A	1193	1139	6.14	4.43	0.65	0.79
20	A	1150	1098	6.44	2.66	0.63	0.78
21	A	1054	1006	22.92	3.15	0.65	0.79
22	A	989	944	34.98	1.48	0.43	0.60
23	A	966	922	17.59	4.74	0.67	0.80
24	A	869	829	2.99	10.40	0.17	0.29
25	A	803	767	1.52	1.74	0.31	0.47
26	A	489	466	8.72	0.45	0.59	0.75
27	A	339	323	16.17	0.88	0.71	0.83
28	A	280	268	125.82	8.16	0.74	0.85
29	A	254	242	3.37	0.12	0.74	0.85
30	A	164	157	8.00	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24339.7 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 23232.3 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 MP2/3-21G

A	B	C
0.44602	0.17691	0.14575

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.497	-0.548	0.141
C2	-0.648	0.670	-0.299
C3	0.766	0.592	0.295
O4	1.343	-0.663	-0.224
H5	-2.477	-0.543	-0.346
H6	-1.648	-0.534	1.226
H7	-0.959	-1.459	-0.128
H8	-0.554	0.680	-1.390
H9	-1.120	1.608	0.016
H10	0.703	0.587	1.393
H11	1.358	1.467	-0.013
H12	2.225	-0.793	0.212

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5473	2.5384	2.8655	1.0948	1.0964	1.0916	2.1769	2.1923	2.7738	3.4970	3.7302
C2	1.5473		1.5360	2.3972	2.1948	2.1847	2.1574	1.0952	1.0966	2.1671	2.1777	3.2642
C3	2.5384	1.5360		1.4754	3.4956	2.8216	2.7128	2.1424	2.1600	1.1001	1.0995	2.0133
O4	2.8655	2.3972	1.4754		3.8243	3.3262	2.4374	2.6009	3.3586	2.1410	2.1396	0.9921
H5	1.0948	2.1948	3.4956	3.8243		1.7783	1.7868	2.5067	2.5696	3.7968	4.3426	4.7417
H6	1.0964	2.1847	2.8216	3.3262	1.7783		1.7787	3.0847	2.5165	2.6092	3.8169	4.0112
H7	1.0916	2.1574	2.7128	2.4374	1.7868	1.7787		2.5164	3.0746	3.0424	3.7331	3.2700
H8	2.1769	1.0952	2.1424	2.6009	2.5067	3.0847	2.5164		1.7768	3.0555	2.4844	3.5301
H9	2.1923	1.0966	2.1600	3.3586	2.5696	2.5165	3.0746	1.7768		2.5027	2.4817	4.1218
H10	2.7738	2.1671	1.1001	2.1410	3.7968	2.6092	3.0424	3.0555	2.5027		1.7830	2.3690
H11	3.4970	2.1777	1.0995	2.1396	4.3426	3.8169	3.7331	2.4844	2.4817	1.7830		2.4303
H12	3.7302	3.2642	2.0133	0.9921	4.7417	4.0112	3.2700	3.5301	4.1218	2.3690	2.4303

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	110.830	C1	C2	H8	109.748
C1	C2	H9	110.875	C2	C1	H5	111.185
C2	C1	H6	110.287	C2	C1	H7	108.445
C2	C3	O4	105.491	C2	C3	H10	109.478
C2	C3	H11	110.349	C3	C2	H8	107.851
C3	C2	H9	109.132	C3	O4	H12	107.746
O4	C3	H10	111.635	O4	C3	H11	111.558
H5	C1	H6	108.499	H5	C1	H7	109.621
H6	C1	H7	108.770	H8	C2	H9	108.319
H10	C3	H11	108.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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