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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-194.312937
Energy at 298.15K	-194.321870
Nuclear repulsion energy	130.719278

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3903	3714	20.15
2	A'	3156	3003	29.42
3	A'	3080	2931	28.98
4	A'	3066	2918	24.54
5	A'	2993	2848	63.28
6	A'	1547	1472	4.69
7	A'	1525	1451	5.41
8	A'	1510	1437	0.74
9	A'	1478	1406	4.08
10	A'	1429	1360	1.12
11	A'	1358	1292	11.34
12	A'	1272	1210	58.86
13	A'	1130	1075	33.55
14	A'	1089	1036	65.57
15	A'	1067	1015	4.07
16	A'	902	858	6.59
17	A'	462	440	10.57
18	A'	273	260	4.06
19	A"	3147	2994	60.78
20	A"	3121	2970	3.70
21	A"	3025	2879	64.19
22	A"	1516	1443	7.57
23	A"	1330	1265	0.31
24	A"	1278	1216	0.13
25	A"	1198	1140	1.28
26	A"	907	863	3.23
27	A"	772	735	1.13
28	A"	280	267	123.99
29	A"	234	223	3.25
30	A"	129	123	5.10

Unscaled Zero Point Vibrational Energy (zpe) 24088.5 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 22920.2 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 mPW1PW91/6-31G**

A	B	C
0.89187	0.12762	0.11906

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.442	1.229	0.000
C2	0.000	0.737	0.000
C3	0.099	-0.775	0.000
O4	1.468	-1.127	0.000
H5	-1.487	2.321	0.000
H6	-1.984	0.877	0.883
H7	-1.984	0.877	-0.883
H8	0.534	1.117	0.877
H9	0.534	1.117	-0.877
H10	-0.418	-1.177	0.885
H11	-0.418	-1.177	-0.885
H12	1.531	-2.086	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5233	2.5286	3.7445	1.0923	1.0943	1.0943	2.1645	2.1645	2.7611	2.7611	4.4523
C2	1.5233		1.5161	2.3733	2.1716	2.1763	2.1763	1.0948	1.0948	2.1508	2.1508	3.2113
C3	2.5286	1.5161		1.4134	3.4785	2.8021	2.8021	2.1306	2.1306	1.1017	1.1017	1.9403
O4	3.7445	2.3733	1.4134		4.5407	4.0886	4.0886	2.5844	2.5844	2.0847	2.0847	0.9605
H5	1.0923	2.1716	3.4785	4.5407		1.7637	1.7637	2.5099	2.5099	3.7632	3.7632	5.3401
H6	1.0943	2.1763	2.8021	4.0886	1.7637		1.7657	2.5294	3.0815	2.5833	3.1306	4.6809
H7	1.0943	2.1763	2.8021	4.0886	1.7637	1.7657		3.0815	2.5294	3.1306	2.5833	4.6809
H8	2.1645	1.0948	2.1306	2.5844	2.5099	2.5294	3.0815		1.7546	2.4841	3.0460	3.4670
H9	2.1645	1.0948	2.1306	2.5844	2.5099	3.0815	2.5294	1.7546		3.0460	2.4841	3.4670
H10	2.7611	2.1508	1.1017	2.0847	3.7632	2.5833	3.1306	2.4841	3.0460		1.7710	2.3252
H11	2.7611	2.1508	1.1017	2.0847	3.7632	3.1306	2.5833	3.0460	2.4841	1.7710		2.3252
H12	4.4523	3.2113	1.9403	0.9605	5.3401	4.6809	4.6809	3.4670	3.4670	2.3252	2.3252

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	112.592	C1	C2	H8	110.458
C1	C2	H9	110.458	C2	C1	H5	111.176
C2	C1	H6	111.426	C2	C1	H7	111.426
C2	C3	O4	108.169	C2	C3	H10	109.471
C2	C3	H11	109.471	C3	C2	H8	108.297
C3	C2	H9	108.297	C3	O4	H12	108.122
O4	C3	H10	111.364	O4	C3	H11	111.364
H5	C1	H6	107.527	H5	C1	H7	107.527
H6	C1	H7	107.554	H8	C2	H9	106.517
H10	C3	H11	106.981

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	C	-0.256
3	C	0.017
4	O	-0.558
5	H	0.137
6	H	0.131
7	H	0.131
8	H	0.140
9	H	0.140
10	H	0.102
11	H	0.102
12	H	0.319

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

	x	y	z	Total
	-1.086	-1.009	0.000	1.483
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.797	-1.122	0.000
y	-1.122	-21.324	0.000
z	0.000	0.000	-26.244

Traceless
	x	y	z
x	-5.013	-1.122	0.000
y	-1.122	6.197	0.000
z	0.000	0.000	-1.183

Polar
3z²-r²	-2.366
x²-y²	-7.473
xy	-1.122
xz	0.000
yz	0.000

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

	x	y	z
x	5.678	-0.507	0.000
y	-0.507	5.870	0.000
z	0.000	0.000	4.945

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-194.313177
Energy at 298.15K
HF Energy	-194.313177
Nuclear repulsion energy	133.031184

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 mPW1PW91/6-31G**

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	3905	3716	22.44	111.94	0.30	0.46
2	A	3173	3019	21.95	40.35	0.75	0.86
3	A	3147	2995	43.70	54.95	0.62	0.76
4	A	3116	2965	19.78	87.65	0.74	0.85
5	A	3073	2924	36.96	122.70	0.06	0.12
6	A	3070	2922	30.96	91.58	0.04	0.07
7	A	3032	2885	60.94	86.09	0.75	0.86
8	A	2997	2851	67.95	102.65	0.12	0.21
9	A	1542	1467	3.58	7.04	0.66	0.79
10	A	1526	1452	7.83	9.49	0.75	0.86
11	A	1511	1437	7.51	21.46	0.75	0.86
12	A	1494	1421	2.96	17.22	0.75	0.86
13	A	1471	1400	4.64	2.29	0.51	0.67
14	A	1427	1358	4.51	3.67	0.75	0.85
15	A	1387	1320	1.18	1.50	0.75	0.85
16	A	1338	1273	24.89	15.78	0.73	0.85
17	A	1284	1221	1.54	10.07	0.75	0.85
18	A	1260	1198	43.04	4.89	0.68	0.81
19	A	1173	1117	8.30	1.22	0.41	0.58
20	A	1151	1095	18.93	3.84	0.55	0.71
21	A	1087	1035	38.90	2.86	0.71	0.83
22	A	1009	960	39.23	4.25	0.75	0.85
23	A	935	889	2.88	0.35	0.69	0.82
24	A	885	842	2.38	9.39	0.19	0.32
25	A	780	742	0.66	0.53	0.58	0.74
26	A	482	459	7.90	0.24	0.50	0.67
27	A	330	314	10.56	0.44	0.56	0.72
28	A	260	248	115.13	4.25	0.74	0.85
29	A	226	215	2.36	0.08	0.60	0.75
30	A	150	143	7.34	0.11	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24110.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 22940.9 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 mPW1PW91/6-31G**

A	B	C
0.48169	0.17244	0.14543

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.515	0.128
C2	-0.632	0.643	-0.285
C3	0.769	0.540	0.289
O4	1.372	-0.634	-0.219
H5	-2.522	-0.429	-0.326
H6	-1.664	-0.542	1.214
H7	-1.095	-1.466	-0.180
H8	-0.551	0.684	-1.377
H9	-1.065	1.597	0.035
H10	0.713	0.514	1.389
H11	1.348	1.435	0.012
H12	2.232	-0.734	0.197

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5234	2.5363	2.9266	1.0928	1.0946	1.0915	2.1592	2.1649	2.7727	3.4794	3.7705
C2	1.5234		1.5175	2.3770	2.1737	2.1722	2.1623	1.0953	1.0958	2.1514	2.1529	3.2137
C3	2.5363	1.5175		1.4146	3.4858	2.8191	2.7789	2.1304	2.1318	1.1018	1.1006	1.9421
O4	2.9266	2.3770	1.4146		3.9010	3.3582	2.6037	2.6029	3.3138	2.0830	2.0821	0.9603
H5	1.0928	2.1737	3.4858	3.9010		1.7666	1.7705	2.4958	2.5219	3.7811	4.3089	4.7924
H6	1.0946	2.1722	2.8191	3.3582	1.7666		1.7666	3.0749	2.5153	2.6069	3.7978	4.0308
H7	1.0915	2.1623	2.7789	2.6037	1.7705	1.7666		2.5202	3.0714	3.1071	3.7977	3.4273
H8	2.1592	1.0953	2.1304	2.6029	2.4958	3.0749	2.5202		1.7586	3.0458	2.4701	3.4971
H9	2.1649	1.0958	2.1318	3.3138	2.5219	2.5153	3.0714	1.7586		2.4832	2.4183	4.0408
H10	2.7727	2.1514	1.1018	2.0830	3.7811	2.6069	3.1071	3.0458	2.4832		1.7734	2.2992
H11	3.4794	2.1529	1.1006	2.0821	4.3089	3.7978	3.7977	2.4701	2.4183	1.7734		2.3490
H12	3.7705	3.2137	1.9421	0.9603	4.7924	4.0308	3.4273	3.4971	4.0408	2.2992	2.3490

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	113.035	C1	C2	H8	109.998
C1	C2	H9	110.422	C2	C1	H5	111.305
C2	C1	H6	111.078	C2	C1	H7	110.476
C2	C3	O4	108.274	C2	C3	H10	109.418
C2	C3	H11	109.602	C3	C2	H8	108.163
C3	C2	H9	108.243	C3	O4	H12	108.192
O4	C3	H10	111.138	O4	C3	H11	111.131
H5	C1	H6	107.725	H5	C1	H7	108.298
H6	C1	H7	107.825	H8	C2	H9	106.752
H10	C3	H11	107.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.395
2	C	-0.257
3	C	0.005
4	O	-0.551
5	H	0.127
6	H	0.122
7	H	0.156
8	H	0.140
9	H	0.123
10	H	0.103
11	H	0.106
12	H	0.321

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

	x	y	z	Total
	0.775	0.821	0.995	1.505
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.296	-0.292	2.023
y	-0.292	-26.601	-0.602
z	2.023	-0.602	-26.375

Traceless
	x	y	z
x	4.192	-0.292	2.023
y	-0.292	-2.265	-0.602
z	2.023	-0.602	-1.927

Polar
3z²-r²	-3.854
x²-y²	4.304
xy	-0.292
xz	2.023
yz	-0.602

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

	x	y	z
x	6.033	0.000	0.127
y	0.000	5.355	0.020
z	0.127	0.020	5.081

<r²> (average value of r²) Å²

<r²>	94.318
(<r²>)^1/2	9.712

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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