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/cc-pVDZ

	hartrees
Energy at 0K	-193.764005
Energy at 298.15K	-193.772990
Nuclear repulsion energy	130.206078

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3668	29.63
2	A'	3188	3030	24.29
3	A'	3102	2949	21.89
4	A'	3085	2932	26.67
5	A'	3023	2873	60.58
6	A'	1531	1455	3.70
7	A'	1511	1436	6.03
8	A'	1494	1420	0.40
9	A'	1476	1403	3.17
10	A'	1416	1345	0.34
11	A'	1349	1283	9.87
12	A'	1276	1213	51.36
13	A'	1124	1068	27.63
14	A'	1097	1042	43.76
15	A'	1078	1025	23.03
16	A'	906	861	4.32
17	A'	463	440	10.17
18	A'	272	259	3.92
19	A"	3182	3024	49.97
20	A"	3158	3001	5.79
21	A"	3069	2917	59.83
22	A"	1501	1427	6.89
23	A"	1325	1259	0.11
24	A"	1273	1209	0.09
25	A"	1194	1135	1.58
26	A"	904	859	2.96
27	A"	775	737	0.54
28	A"	288	273	105.79
29	A"	247	235	6.22
30	A"	133	127	4.96

Unscaled Zero Point Vibrational Energy (zpe) 24148.3 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 22950.5 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/cc-pVDZ

A	B	C
0.87945	0.12711	0.11854

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	1.227	0.000
C2	0.000	0.739	0.000
C3	0.099	-0.777	0.000
O4	1.478	-1.123	0.000
H5	-1.499	2.327	0.000
H6	-1.990	0.867	0.891
H7	-1.990	0.867	-0.891
H8	0.536	1.120	0.886
H9	0.536	1.120	-0.886
H10	-0.422	-1.180	0.893
H11	-0.422	-1.180	-0.893
H12	1.523	-2.088	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5283	2.5323	3.7532	1.1010	1.1028	1.1028	2.1758	2.1758	2.7651	2.7651	4.4516
C2	1.5283		1.5196	2.3774	2.1836	2.1837	2.1837	1.1032	1.1032	2.1582	2.1582	3.2109
C3	2.5323	1.5196		1.4215	3.4915	2.8037	2.8037	2.1389	2.1389	1.1093	1.1093	1.9350
O4	3.7532	2.3774	1.4215		4.5569	4.0962	4.0962	2.5888	2.5888	2.0997	2.0997	0.9656
H5	1.1010	2.1836	3.4915	4.5569		1.7792	1.7792	2.5266	2.5266	3.7759	3.7759	5.3499
H6	1.1028	2.1837	2.8037	4.0962	1.7792		1.7812	2.5387	3.0984	2.5787	3.1353	4.6758
H7	1.1028	2.1837	2.8037	4.0962	1.7792	1.7812		3.0984	2.5387	3.1353	2.5787	4.6758
H8	2.1758	1.1032	2.1389	2.5888	2.5266	2.5387	3.0984		1.7712	2.4915	3.0611	3.4708
H9	2.1758	1.1032	2.1389	2.5888	2.5266	3.0984	2.5387	1.7712		3.0611	2.4915	3.4708
H10	2.7651	2.1582	1.1093	2.0997	3.7759	2.5787	3.1353	2.4915	3.0611		1.7857	2.3244
H11	2.7651	2.1582	1.1093	2.0997	3.7759	3.1353	2.5787	3.0611	2.4915	1.7857		2.3244
H12	4.4516	3.2109	1.9350	0.9656	5.3499	4.6758	4.6758	3.4708	3.4708	2.3244	2.3244

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	112.372	C1	C2	H8	110.515
C1	C2	H9	110.515	C2	C1	H5	111.266
C2	C1	H6	111.163	C2	C1	H7	111.163
C2	C3	O4	107.824	C2	C3	H10	109.366
C2	C3	H11	109.366	C3	C2	H8	108.225
C3	C2	H9	108.225	C3	O4	H12	106.759
O4	C3	H10	111.534	O4	C3	H11	111.534
H5	C1	H6	107.678	H5	C1	H7	107.678
H6	C1	H7	107.719	H8	C2	H9	106.788
H10	C3	H11	107.194

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-193.764964
Energy at 298.15K
HF Energy	-193.128976
Nuclear repulsion energy	132.721666

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/cc-pVDZ

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	3862	3670	33.48	99.72	0.30	0.46
2	A	3210	3051	16.32	43.48	0.75	0.86
3	A	3183	3025	35.97	56.13	0.65	0.79
4	A	3151	2995	19.04	88.55	0.74	0.85
5	A	3097	2943	40.99	142.53	0.04	0.08
6	A	3090	2937	38.01	84.84	0.05	0.10
7	A	3074	2922	42.47	91.37	0.74	0.85
8	A	3027	2876	64.44	108.68	0.11	0.20
9	A	1527	1451	2.81	5.84	0.69	0.82
10	A	1512	1437	7.28	7.36	0.75	0.85
11	A	1495	1421	7.13	16.83	0.75	0.86
12	A	1477	1403	3.73	13.75	0.71	0.83
13	A	1470	1397	1.91	1.57	0.27	0.42
14	A	1416	1345	3.59	1.72	0.72	0.84
15	A	1377	1309	1.07	1.23	0.75	0.86
16	A	1333	1267	22.93	11.21	0.74	0.85
17	A	1279	1215	1.72	7.49	0.74	0.85
18	A	1261	1198	37.07	3.32	0.60	0.75
19	A	1173	1115	7.01	0.82	0.19	0.32
20	A	1147	1090	20.73	3.87	0.56	0.72
21	A	1101	1046	25.35	3.27	0.71	0.83
22	A	1005	955	39.31	3.66	0.74	0.85
23	A	933	886	2.32	0.36	0.38	0.55
24	A	897	853	1.85	9.83	0.15	0.26
25	A	780	742	0.59	0.38	0.54	0.70
26	A	482	459	7.59	0.23	0.46	0.63
27	A	336	319	10.90	0.42	0.59	0.75
28	A	270	257	97.10	3.82	0.74	0.85
29	A	244	232	4.61	0.10	0.72	0.84
30	A	150	143	6.96	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24178.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 22979.3 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/cc-pVDZ

A	B	C
0.47204	0.17425	0.14609

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	-0.520	0.130
C2	-0.632	0.652	-0.288
C3	0.771	0.548	0.289
O4	1.356	-0.645	-0.220
H5	-2.523	-0.445	-0.321
H6	-1.644	-0.546	1.226
H7	-1.066	-1.471	-0.182
H8	-0.549	0.690	-1.387
H9	-1.076	1.609	0.038
H10	0.712	0.527	1.397
H11	1.362	1.440	0.004
H12	2.224	-0.729	0.195

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5284	2.5331	2.9010	1.1012	1.1031	1.0996	2.1705	2.1770	2.7726	3.4883	3.7513
C2	1.5284		1.5210	2.3751	2.1857	2.1789	2.1690	1.1037	1.1040	2.1593	2.1644	3.2092
C3	2.5331	1.5210		1.4226	3.4937	2.8113	2.7697	2.1388	2.1449	1.1095	1.1080	1.9364
O4	2.9010	2.3751	1.4226		3.8854	3.3318	2.5596	2.6029	3.3259	2.0981	2.0970	0.9655
H5	1.1012	2.1857	3.4937	3.8854		1.7820	1.7869	2.5143	2.5384	3.7897	4.3303	4.7831
H6	1.1031	2.1789	2.8113	3.3318	1.7820		1.7813	3.0913	2.5258	2.5943	3.8042	4.0070
H7	1.0996	2.1690	2.7697	2.5596	1.7869	1.7813		2.5278	3.0880	3.1060	3.7954	3.3937
H8	2.1705	1.1037	2.1388	2.6029	2.5143	3.0913	2.5278		1.7756	3.0613	2.4801	3.4939
H9	2.1770	1.1040	2.1449	3.3259	2.5384	2.5258	3.0880	1.7756		2.4935	2.4438	4.0472
H10	2.7726	2.1593	1.1095	2.0981	3.7897	2.5943	3.1060	3.0613	2.4935		1.7882	2.3037
H11	3.4883	2.1644	1.1080	2.0970	4.3303	3.8042	3.7954	2.4801	2.4438	1.7882		2.3419
H12	3.7513	3.2092	1.9364	0.9655	4.7831	4.0070	3.3937	3.4939	4.0472	2.3037	2.3419

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	112.343	C1	C2	H8	110.052
C1	C2	H9	110.550	C2	C1	H5	111.409
C2	C1	H6	110.751	C2	C1	H7	110.184
C2	C3	O4	107.534	C2	C3	H10	109.346
C2	C3	H11	109.838	C3	C2	H8	108.095
C3	C2	H9	108.550	C3	O4	H12	106.793
O4	C3	H10	111.310	O4	C3	H11	111.314
H5	C1	H6	107.883	H5	C1	H7	108.571
H6	C1	H7	107.933	H8	C2	H9	107.077
H10	C3	H11	107.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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