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 mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-194.313091
Energy at 298.15K	-194.322031
Nuclear repulsion energy	130.582016

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3698	28.25
2	A'	3148	3017	26.70
3	A'	3066	2938	25.53
4	A'	3055	2928	30.17
5	A'	2978	2854	65.40
6	A'	1510	1447	4.27
7	A'	1491	1429	6.03
8	A'	1474	1413	0.94
9	A'	1461	1400	1.62
10	A'	1403	1344	0.26
11	A'	1343	1287	12.74
12	A'	1265	1213	54.05
13	A'	1126	1079	41.78
14	A'	1088	1042	48.34
15	A'	1073	1028	12.49
16	A'	900	862	5.07
17	A'	462	443	9.97
18	A'	270	259	3.65
19	A"	3137	3006	54.52
20	A"	3109	2979	7.47
21	A"	3012	2886	63.24
22	A"	1477	1415	7.43
23	A"	1313	1258	0.10
24	A"	1259	1206	0.14
25	A"	1179	1130	1.16
26	A"	897	860	2.97
27	A"	771	739	1.44
28	A"	282	270	108.85
29	A"	236	226	3.66
30	A"	130	124	4.08

Unscaled Zero Point Vibrational Energy (zpe) 23885.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 22889.0 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 mPW1PW91/cc-pVDZ

A	B	C
0.88840	0.12764	0.11910

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.436	1.235	0.000
C2	0.000	0.734	0.000
C3	0.098	-0.777	0.000
O4	1.466	-1.128	0.000
H5	-1.476	2.333	0.000
H6	-1.986	0.885	0.888
H7	-1.986	0.885	-0.888
H8	0.541	1.114	0.882
H9	0.541	1.114	-0.882
H10	-0.424	-1.182	0.891
H11	-0.424	-1.182	-0.891
H12	1.523	-2.090	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5210	2.5299	3.7424	1.0990	1.1012	1.1012	2.1681	2.1681	2.7668	2.7668	4.4506
C2	1.5210		1.5146	2.3701	2.1758	2.1808	2.1808	1.1018	1.1018	2.1549	2.1549	3.2084
C3	2.5299	1.5146		1.4123	3.4855	2.8094	2.8094	2.1334	2.1334	1.1087	1.1087	1.9375
O4	3.7424	2.3701	1.4123		4.5424	4.0934	4.0934	2.5812	2.5812	2.0900	2.0900	0.9630
H5	1.0990	2.1758	3.4855	4.5424		1.7735	1.7735	2.5158	2.5158	3.7749	3.7749	5.3434
H6	1.1012	2.1808	2.8094	4.0934	1.7735		1.7755	2.5374	3.0933	2.5902	3.1419	4.6850
H7	1.1012	2.1808	2.8094	4.0934	1.7735	1.7755		3.0933	2.5374	3.1419	2.5902	4.6850
H8	2.1681	1.1018	2.1334	2.5812	2.5158	2.5374	3.0933		1.7631	2.4905	3.0566	3.4652
H9	2.1681	1.1018	2.1334	2.5812	2.5158	3.0933	2.5374	1.7631		3.0566	2.4905	3.4652
H10	2.7668	2.1549	1.1087	2.0900	3.7749	2.5902	3.1419	2.4905	3.0566		1.7811	2.3259
H11	2.7668	2.1549	1.1087	2.0900	3.7749	3.1419	2.5902	3.0566	2.4905	1.7811		2.3259
H12	4.4506	3.2084	1.9375	0.9630	5.3434	4.6850	4.6850	3.4652	3.4652	2.3259	2.3259

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	112.902	C1	C2	H8	110.488
C1	C2	H9	110.488	C2	C1	H5	111.267
C2	C1	H6	111.531	C2	C1	H7	111.531
C2	C3	O4	108.097	C2	C3	H10	109.489
C2	C3	H11	109.489	C3	C2	H8	108.215
C3	C2	H9	108.215	C3	O4	H12	107.809
O4	C3	H10	111.432	O4	C3	H11	111.432
H5	C1	H6	107.424	H5	C1	H7	107.424
H6	C1	H7	107.439	H8	C2	H9	106.276
H10	C3	H11	106.883

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.098
2	C	-0.111
3	C	0.093
4	O	-0.279
5	H	0.044
6	H	0.042
7	H	0.042
8	H	0.043
9	H	0.043
10	H	0.019
11	H	0.019
12	H	0.143

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.984	-0.996	0.000	1.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.827	-1.083	0.000
y	-1.083	-21.693	0.000
z	0.000	0.000	-26.331

Traceless
	x	y	z
x	-4.815	-1.083	0.000
y	-1.083	5.886	0.000
z	0.000	0.000	-1.070

Polar
3z²-r²	-2.141
x²-y²	-7.134
xy	-1.083
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.936	-0.524	0.000
y	-0.524	6.140	0.000
z	0.000	0.000	5.095

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-194.313554
Energy at 298.15K
HF Energy	-194.313554
Nuclear repulsion energy	132.886771

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 mPW1PW91/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	3861	3700	31.94	108.93	0.30	0.46
2	A	3164	3032	19.07	46.95	0.75	0.86
3	A	3140	3009	39.40	60.85	0.62	0.77
4	A	3105	2975	20.68	99.48	0.72	0.84
5	A	3062	2935	24.87	199.92	0.03	0.06
6	A	3059	2931	47.60	52.18	0.10	0.18
7	A	3020	2894	58.19	100.24	0.75	0.86
8	A	2984	2859	68.73	119.40	0.11	0.20
9	A	1503	1441	2.92	6.45	0.67	0.81
10	A	1490	1427	8.66	6.60	0.74	0.85
11	A	1470	1409	7.39	17.63	0.75	0.86
12	A	1458	1397	4.36	12.37	0.70	0.83
13	A	1455	1394	0.97	3.29	0.60	0.75
14	A	1403	1344	4.60	2.35	0.75	0.85
15	A	1366	1309	0.95	1.27	0.75	0.86
16	A	1324	1269	26.55	11.11	0.74	0.85
17	A	1268	1215	3.98	8.45	0.73	0.85
18	A	1250	1198	35.11	2.99	0.56	0.72
19	A	1159	1111	11.09	0.72	0.28	0.44
20	A	1144	1096	22.43	3.72	0.57	0.73
21	A	1089	1043	27.02	3.06	0.73	0.84
22	A	1004	962	41.57	3.66	0.75	0.86
23	A	925	887	2.29	0.31	0.51	0.68
24	A	888	851	2.24	9.46	0.16	0.28
25	A	776	744	0.67	0.43	0.57	0.73
26	A	479	459	7.44	0.24	0.45	0.62
27	A	330	316	8.09	0.29	0.54	0.70
28	A	259	248	101.76	4.04	0.74	0.85
29	A	228	218	2.10	0.10	0.68	0.81
30	A	151	145	6.74	0.14	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23906.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 22909.5 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 mPW1PW91/cc-pVDZ

A	B	C
0.48054	0.17246	0.14551

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.513	0.128
C2	-0.630	0.642	-0.285
C3	0.770	0.540	0.289
O4	1.370	-0.635	-0.221
H5	-2.521	-0.440	-0.346
H6	-1.684	-0.529	1.219
H7	-1.080	-1.472	-0.160
H8	-0.547	0.680	-1.383
H9	-1.066	1.604	0.031
H10	0.714	0.514	1.396
H11	1.351	1.440	0.011
H12	2.227	-0.738	0.206

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5221	2.5356	2.9251	1.0994	1.1015	1.0984	2.1626	2.1701	2.7761	3.4842	3.7660
C2	1.5221		1.5164	2.3741	2.1792	2.1777	2.1649	1.1024	1.1023	2.1564	2.1569	3.2110
C3	2.5356	1.5164		1.4141	3.4914	2.8331	2.7695	2.1330	2.1372	1.1087	1.1073	1.9400
O4	2.9251	2.3741	1.4141		3.8976	3.3780	2.5900	2.5990	3.3180	2.0889	2.0876	0.9629
H5	1.0994	2.1792	3.4914	3.8976		1.7770	1.7814	2.4952	2.5378	3.7964	4.3194	4.7888
H6	1.1015	2.1777	2.8331	3.3780	1.7770		1.7764	3.0864	2.5187	2.6213	3.8143	4.0452
H7	1.0984	2.1649	2.7695	2.5900	1.7814	1.7764		2.5319	3.0821	3.0962	3.7975	3.4072
H8	2.1626	1.1024	2.1330	2.5990	2.4952	3.0864	2.5319		1.7676	3.0567	2.4753	3.4974
H9	2.1701	1.1023	2.1372	3.3180	2.5378	2.5187	3.0821	1.7676		2.4940	2.4228	4.0445
H10	2.7761	2.1564	1.1087	2.0889	3.7964	2.6213	3.0962	3.0567	2.4940		1.7834	2.2959
H11	3.4842	2.1569	1.1073	2.0876	4.3194	3.8143	3.7975	2.4753	2.4228	1.7834		2.3555
H12	3.7660	3.2110	1.9400	0.9629	4.7888	4.0452	3.4072	3.4974	4.0445	2.2959	2.3555

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	113.125	C1	C2	H8	109.945
C1	C2	H9	110.541	C2	C1	H5	111.442
C2	C1	H6	111.196	C2	C1	H7	110.364
C2	C3	O4	108.162	C2	C3	H10	109.478
C2	C3	H11	109.599	C3	C2	H8	108.030
C3	C2	H9	108.360	C3	O4	H12	107.892
O4	C3	H10	111.213	O4	C3	H11	111.196
H5	C1	H6	107.691	H5	C1	H7	108.301
H6	C1	H7	107.704	H8	C2	H9	106.595
H10	C3	H11	107.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.111
3	C	0.087
4	O	-0.278
5	H	0.037
6	H	0.035
7	H	0.056
8	H	0.044
9	H	0.030
10	H	0.019
11	H	0.021
12	H	0.145

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.778	0.757	0.955	1.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.648	-0.379	1.931
y	-0.379	-26.753	-0.570
z	1.931	-0.570	-26.490

Traceless
	x	y	z
x	3.973	-0.379	1.931
y	-0.379	-2.184	-0.570
z	1.931	-0.570	-1.789

Polar
3z²-r²	-3.578
x²-y²	4.105
xy	-0.379
xz	1.931
yz	-0.570

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.288	0.069	0.156
y	0.069	5.584	-0.010
z	0.156	-0.010	5.274

<r²> (average value of r²) Å²

<r²>	94.511
(<r²>)^1/2	9.722

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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