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/6-311G*

	hartrees
Energy at 0K	-193.838924
Energy at 298.15K	-193.847909
Nuclear repulsion energy	130.711822

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3653	17.58
2	A'	3173	3005	28.63
3	A'	3100	2936	25.38
4	A'	3079	2916	25.13
5	A'	3029	2869	59.03
6	A'	1570	1487	3.88
7	A'	1548	1466	7.94
8	A'	1533	1452	0.94
9	A'	1500	1421	2.00
10	A'	1453	1376	4.02
11	A'	1375	1302	12.57
12	A'	1292	1224	60.40
13	A'	1126	1066	10.95
14	A'	1107	1049	66.21
15	A'	1079	1022	18.98
16	A'	914	865	6.99
17	A'	469	444	12.10
18	A'	280	265	5.16
19	A"	3169	3001	61.41
20	A"	3147	2981	0.90
21	A"	3073	2910	52.82
22	A"	1544	1463	10.32
23	A"	1354	1282	0.17
24	A"	1300	1231	0.06
25	A"	1215	1150	1.65
26	A"	922	873	3.34
27	A"	780	739	0.82
28	A"	278	263	137.84
29	A"	241	228	5.56
30	A"	129	123	7.98

Unscaled Zero Point Vibrational Energy (zpe) 24317.0 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 23030.6 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 MP2=FULL/6-311G*

A	B	C
0.88973	0.12779	0.11920

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	1.224	0.000
C2	0.000	0.737	0.000
C3	0.095	-0.774	0.000
O4	1.473	-1.121	0.000
H5	-1.494	2.315	0.000
H6	-1.983	0.869	0.883
H7	-1.983	0.869	-0.883
H8	0.532	1.112	0.879
H9	0.532	1.112	-0.879
H10	-0.412	-1.176	0.888
H11	-0.412	-1.176	-0.888
H12	1.541	-2.079	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5252	2.5228	3.7438	1.0918	1.0933	1.0933	2.1668	2.1668	2.7596	2.7596	4.4525
C2	1.5252		1.5137	2.3713	2.1728	2.1747	2.1747	1.0938	1.0938	2.1492	2.1492	3.2098
C3	2.5228	1.5137		1.4205	3.4733	2.7921	2.7921	2.1260	2.1260	1.0996	1.0996	1.9473
O4	3.7438	2.3713	1.4205		4.5397	4.0841	4.0841	2.5782	2.5782	2.0847	2.0847	0.9598
H5	1.0918	2.1728	3.4733	4.5397		1.7636	1.7636	2.5147	2.5147	3.7607	3.7607	5.3397
H6	1.0933	2.1747	2.7921	4.0841	1.7636		1.7667	2.5264	3.0805	2.5779	3.1281	4.6777
H7	1.0933	2.1747	2.7921	4.0841	1.7636	1.7667		3.0805	2.5264	3.1281	2.5779	4.6777
H8	2.1668	1.0938	2.1260	2.5782	2.5147	2.5264	3.0805		1.7583	2.4753	3.0417	3.4603
H9	2.1668	1.0938	2.1260	2.5782	2.5147	3.0805	2.5264	1.7583		3.0417	2.4753	3.4603
H10	2.7596	2.1492	1.0996	2.0847	3.7607	2.5779	3.1281	2.4753	3.0417		1.7769	2.3279
H11	2.7596	2.1492	1.0996	2.0847	3.7607	3.1281	2.5779	3.0417	2.4753	1.7769		2.3279
H12	4.4525	3.2098	1.9473	0.9598	5.3397	4.6777	4.6777	3.4603	3.4603	2.3279	2.3279

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	112.225	C1	C2	H8	110.570
C1	C2	H9	110.570	C2	C1	H5	111.171
C2	C1	H6	111.225	C2	C1	H7	111.225
C2	C3	O4	107.787	C2	C3	H10	109.634
C2	C3	H11	109.634	C3	C2	H8	108.155
C3	C2	H9	108.155	C3	O4	H12	108.230
O4	C3	H10	110.991	O4	C3	H11	110.991
H5	C1	H6	107.625	H5	C1	H7	107.625
H6	C1	H7	107.793	H8	C2	H9	106.978
H10	C3	H11	107.798

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-193.839743
Energy at 298.15K
HF Energy	-193.151524
Nuclear repulsion energy	133.180788

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/6-311G*

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	3859	3655	19.99	99.15	0.31	0.48
2	A	3196	3027	19.29	39.29	0.74	0.85
3	A	3165	2997	44.01	52.62	0.64	0.78
4	A	3140	2974	18.39	86.99	0.75	0.86
5	A	3091	2927	58.86	108.36	0.08	0.15
6	A	3083	2920	30.13	112.16	0.04	0.07
7	A	3075	2912	28.18	91.24	0.68	0.81
8	A	3031	2870	64.98	105.64	0.12	0.21
9	A	1569	1486	2.73	5.00	0.72	0.83
10	A	1550	1468	10.25	6.42	0.75	0.86
11	A	1536	1455	10.03	14.00	0.75	0.86
12	A	1520	1439	3.36	13.23	0.72	0.84
13	A	1492	1414	2.46	2.61	0.17	0.29
14	A	1450	1373	6.66	1.24	0.61	0.76
15	A	1408	1334	1.01	1.27	0.73	0.84
16	A	1358	1286	23.93	12.55	0.73	0.85
17	A	1303	1234	0.49	6.43	0.75	0.86
18	A	1277	1209	46.58	4.22	0.61	0.76
19	A	1191	1128	6.74	0.72	0.20	0.33
20	A	1151	1090	12.41	4.42	0.58	0.73
21	A	1107	1049	40.02	2.96	0.68	0.81
22	A	1015	961	40.68	4.06	0.75	0.85
23	A	946	896	2.81	0.15	0.68	0.81
24	A	898	851	2.46	9.29	0.16	0.27
25	A	789	747	0.74	0.45	0.68	0.81
26	A	492	466	9.77	0.22	0.46	0.63
27	A	337	319	9.48	0.37	0.49	0.65
28	A	267	253	119.88	3.40	0.73	0.84
29	A	239	227	17.68	0.35	0.74	0.85
30	A	150	142	8.87	0.14	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 24340.0 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 23052.4 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/6-311G*

A	B	C
0.47582	0.17507	0.14658

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.518	-0.520	0.128
C2	-0.632	0.650	-0.286
C3	0.767	0.550	0.288
O4	1.355	-0.643	-0.213
H5	-2.520	-0.427	-0.297
H6	-1.619	-0.564	1.216
H7	-1.086	-1.462	-0.209
H8	-0.551	0.694	-1.376
H9	-1.072	1.597	0.044
H10	0.715	0.529	1.387
H11	1.356	1.429	-0.007
H12	2.235	-0.727	0.163

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5247	2.5276	2.8957	1.0924	1.0939	1.0898	2.1616	2.1654	2.7694	3.4746	3.7581
C2	1.5247		1.5150	2.3720	2.1736	2.1690	2.1619	1.0946	1.0956	2.1505	2.1528	3.2112
C3	2.5276	1.5150		1.4215	3.4781	2.7918	2.7799	2.1276	2.1306	1.1000	1.0987	1.9492
O4	2.8957	2.3720	1.4215		3.8818	3.3007	2.5750	2.6030	3.3136	2.0843	2.0826	0.9598
H5	1.0924	2.1736	3.4781	3.8818		1.7666	1.7704	2.5098	2.5121	3.7700	4.3067	4.7858
H6	1.0939	2.1690	2.7918	3.3007	1.7666		1.7667	3.0735	2.5192	2.5829	3.7839	3.9983
H7	1.0898	2.1619	2.7799	2.5750	1.7704	1.7667		2.5102	3.0702	3.1234	3.7897	3.4214
H8	2.1616	1.0946	2.1276	2.6030	2.5098	3.0735	2.5102		1.7618	3.0435	2.4594	3.4850
H9	2.1654	1.0956	2.1306	3.3136	2.5121	2.5192	3.0702	1.7618		2.4775	2.4343	4.0436
H10	2.7694	2.1505	1.1000	2.0843	3.7700	2.5829	3.1234	3.0435	2.4775		1.7783	2.3208
H11	3.4746	2.1528	1.0987	2.0826	4.3067	3.7839	3.7897	2.4594	2.4343	1.7783		2.3340
H12	3.7581	3.2112	1.9492	0.9598	4.7858	3.9983	3.4214	3.4850	4.0436	2.3208	2.3340

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	112.511	C1	C2	H8	110.151
C1	C2	H9	110.394	C2	C1	H5	111.233
C2	C1	H6	110.774	C2	C1	H7	110.459
C2	C3	O4	107.712	C2	C3	H10	109.623
C2	C3	H11	109.885	C3	C2	H8	108.159
C3	C2	H9	108.334	C3	O4	H12	108.312
O4	C3	H10	110.859	O4	C3	H11	110.802
H5	C1	H6	107.810	H5	C1	H7	108.445
H6	C1	H7	108.006	H8	C2	H9	107.111
H10	C3	H11	107.958

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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