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=FULL/3-21G*

	hartrees
Energy at 0K	-192.442199
Energy at 298.15K	-192.451204
Nuclear repulsion energy	128.834699

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3329	0.47
2	A'	3161	2996	26.69
3	A'	3113	2951	15.71
4	A'	3082	2922	18.18
5	A'	3031	2874	41.44
6	A'	1632	1547	3.09
7	A'	1607	1524	4.86
8	A'	1596	1513	2.24
9	A'	1508	1430	7.82
10	A'	1490	1412	2.29
11	A'	1403	1330	2.30
12	A'	1295	1228	48.87
13	A'	1134	1075	7.98
14	A'	1043	988	17.14
15	A'	1008	956	40.82
16	A'	898	851	11.03
17	A'	452	428	11.29
18	A'	273	259	7.22
19	A"	3168	3004	50.86
20	A"	3142	2979	2.87
21	A"	3064	2905	58.12
22	A"	1606	1522	7.55
23	A"	1387	1315	0.89
24	A"	1325	1256	0.00
25	A"	1221	1157	0.71
26	A"	961	911	3.41
27	A"	809	767	0.96
28	A"	299	283	136.80
29	A"	246	234	6.39
30	A"	135	128	5.06

Unscaled Zero Point Vibrational Energy (zpe) 24298.8 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 23035.3 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=FULL/3-21G*

A	B	C
0.85976	0.12457	0.11593

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

Geometric Data calculated at MP2=FULL/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	1.507	-1.125	0.000
H5	-1.499	2.338	0.000
H6	-1.994	0.883	0.889
H7	-1.994	0.883	-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		1.5475	2.5501	3.8000	1.0945	1.0958	1.0958	2.1877	2.1877	2.7810	2.7810	4.5361
C2	1.5475		1.5341	2.3994	2.1896	2.1875	2.1875	1.0946	1.0946	2.1665	2.1665	3.2666
C3	2.5501	1.5341		1.4724	3.5015	2.8046	2.8046	2.1425	2.1425	1.1002	1.1002	2.0095
O4	3.8000	2.3994	1.4724		4.5858	4.1331	4.1331	2.5903	2.5903	2.1422	2.1422	0.9924
H5	1.0945	2.1896	3.5015	4.5858		1.7750	1.7750	2.5349	2.5349	3.7836	3.7836	5.4162
H6	1.0958	2.1875	2.8046	4.1331	1.7750		1.7771	2.5365	3.0944	2.5860	3.1384	4.7526
H7	1.0958	2.1875	2.8046	4.1331	1.7750	1.7771		3.0944	2.5365	3.1384	2.5860	4.7526
H8	2.1877	1.0946	2.1425	2.5903	2.5349	2.5365	3.0944		1.7679	2.4883	3.0558	3.5016
H9	2.1877	1.0946	2.1425	2.5903	2.5349	3.0944	2.5365	1.7679		3.0558	2.4883	3.5016
H10	2.7810	2.1665	1.1002	2.1422	3.7836	2.5860	3.1384	2.4883	3.0558		1.7797	2.4003
H11	2.7810	2.1665	1.1002	2.1422	3.7836	3.1384	2.5860	3.0558	2.4883	1.7797		2.4003
H12	4.5361	3.2666	2.0095	0.9924	5.4162	4.7526	4.7526	3.5016	3.5016	2.4003	2.4003

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	110.627
C1	C2	H9	110.627	C2	C1	H5	110.780
C2	C1	H6	110.539	C2	C1	H7	110.539
C2	C3	O4	105.873	C2	C3	H10	109.552
C2	C3	H11	109.552	C3	C2	H8	108.016
C3	C2	H9	108.016	C3	O4	H12	107.639
O4	C3	H10	111.940	O4	C3	H11	111.940
H5	C1	H6	108.269	H5	C1	H7	108.269
H6	C1	H7	108.358	H8	C2	H9	107.723
H10	C3	H11	107.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-192.443621
Energy at 298.15K
HF Energy	-192.041464
Nuclear repulsion energy	131.753427

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=FULL/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	3517	3334	0.74	131.88	0.32	0.48
2	A	3198	3032	13.27	27.51	0.71	0.83
3	A	3159	2994	44.81	36.59	0.60	0.75
4	A	3142	2979	9.98	77.30	0.73	0.84
5	A	3099	2938	30.71	85.89	0.10	0.18
6	A	3088	2927	23.02	77.00	0.06	0.11
7	A	3071	2911	52.09	70.37	0.75	0.86
8	A	3036	2878	45.85	79.51	0.16	0.27
9	A	1627	1542	2.84	8.56	0.70	0.83
10	A	1618	1534	5.83	15.37	0.75	0.86
11	A	1598	1515	7.46	26.60	0.75	0.86
12	A	1579	1497	2.98	16.89	0.75	0.85
13	A	1502	1424	8.57	1.66	0.68	0.81
14	A	1475	1399	4.87	3.15	0.69	0.82
15	A	1443	1368	0.21	4.30	0.75	0.85
16	A	1383	1311	8.30	18.47	0.73	0.84
17	A	1316	1247	8.62	8.84	0.74	0.85
18	A	1286	1219	27.87	15.63	0.74	0.85
19	A	1193	1131	6.16	4.42	0.65	0.79
20	A	1150	1090	6.41	2.66	0.63	0.78
21	A	1054	1000	23.02	3.14	0.65	0.79
22	A	989	938	35.23	1.49	0.43	0.60
23	A	966	916	17.40	4.72	0.67	0.80
24	A	869	824	3.01	10.39	0.17	0.29
25	A	804	762	1.52	1.73	0.31	0.47
26	A	489	463	8.72	0.45	0.59	0.75
27	A	339	321	16.18	0.88	0.71	0.83
28	A	281	266	125.93	8.15	0.74	0.85
29	A	254	241	3.37	0.12	0.74	0.85
30	A	164	156	8.01	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24343.6 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 23077.8 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 MP2=FULL/3-21G*

A	B	C
0.44617	0.17699	0.14581

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.496	-0.547	0.141
C2	-0.648	0.669	-0.299
C3	0.766	0.592	0.295
O4	1.343	-0.662	-0.224
H5	-2.477	-0.543	-0.346
H6	-1.647	-0.533	1.226
H7	-0.958	-1.458	-0.127
H8	-0.554	0.680	-1.390
H9	-1.119	1.608	0.016
H10	0.703	0.586	1.393
H11	1.358	1.466	-0.012
H12	2.224	-0.793	0.212

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5470	2.5378	2.8648	1.0946	1.0963	1.0914	2.1765	2.1919	2.7731	3.4964	3.7295
C2	1.5470		1.5357	2.3967	2.1946	2.1843	2.1570	1.0950	1.0965	2.1667	2.1774	3.2637
C3	2.5378	1.5357		1.4751	3.4950	2.8209	2.7121	2.1420	2.1598	1.1000	1.0994	2.0132
O4	2.8648	2.3967	1.4751		3.8235	3.3255	2.4367	2.6002	3.3579	2.1407	2.1392	0.9920
H5	1.0946	2.1946	3.4950	3.8235		1.7780	1.7865	2.5065	2.5693	3.7960	4.3420	4.7408
H6	1.0963	2.1843	2.8209	3.3255	1.7780		1.7784	3.0842	2.5162	2.6084	3.8161	4.0106
H7	1.0914	2.1570	2.7121	2.4367	1.7865	1.7784		2.5160	3.0741	3.0415	3.7323	3.2691
H8	2.1765	1.0950	2.1420	2.6002	2.5065	3.0842	2.5160		1.7765	3.0550	2.4841	3.5294
H9	2.1919	1.0965	2.1598	3.3579	2.5693	2.5162	3.0741	1.7765		2.5024	2.4814	4.1213
H10	2.7731	2.1667	1.1000	2.1407	3.7960	2.6084	3.0415	3.0550	2.5024		1.7828	2.3690
H11	3.4964	2.1774	1.0994	2.1392	4.3420	3.8161	3.7323	2.4841	2.4814	1.7828		2.4301
H12	3.7295	3.2637	2.0132	0.9920	4.7408	4.0106	3.2691	3.5294	4.1213	2.3690	2.4301

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	110.821	C1	C2	H8	109.750
C1	C2	H9	110.878	C2	C1	H5	111.196
C2	C1	H6	110.289	C2	C1	H7	108.444
C2	C3	O4	105.488	C2	C3	H10	109.477
C2	C3	H11	110.354	C3	C2	H8	107.849
C3	C2	H9	109.138	C3	O4	H12	107.765
O4	C3	H10	111.637	O4	C3	H11	111.561
H5	C1	H6	108.495	H5	C1	H7	109.618
H6	C1	H7	108.765	H8	C2	H9	108.318
H10	C3	H11	108.304

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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