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 B3LYP/6-31G

	hartrees
Energy at 0K	-194.294456
Energy at 298.15K	-194.303382
Nuclear repulsion energy	129.270520

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3504	1.60
2	A'	3121	3003	39.60
3	A'	3057	2940	27.64
4	A'	3038	2922	31.98
5	A'	2988	2875	53.31
6	A'	1569	1510	3.44
7	A'	1552	1493	5.27
8	A'	1542	1484	2.53
9	A'	1471	1415	6.59
10	A'	1454	1399	1.61
11	A'	1380	1327	1.96
12	A'	1265	1217	44.49
13	A'	1112	1069	10.07
14	A'	1065	1025	12.53
15	A'	1005	967	84.32
16	A'	902	867	5.99
17	A'	455	438	12.89
18	A'	276	266	6.06
19	A"	3117	2998	86.93
20	A"	3089	2972	0.21
21	A"	3023	2908	59.00
22	A"	1546	1488	8.38
23	A"	1342	1291	0.55
24	A"	1286	1237	0.01
25	A"	1194	1149	0.82
26	A"	929	894	2.77
27	A"	795	765	1.59
28	A"	285	274	160.44
29	A"	231	222	2.96
30	A"	123	119	7.58

Unscaled Zero Point Vibrational Energy (zpe) 23927.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 23017.8 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 B3LYP/6-31G

A	B	C
0.87645	0.12475	0.11635

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	1.255	0.000
C2	0.000	0.739	0.000
C3	0.075	-0.783	0.000
O4	1.486	-1.146	0.000
H5	-1.472	2.351	0.000
H6	-1.995	0.910	0.886
H7	-1.995	0.910	-0.886
H8	0.539	1.111	0.880
H9	0.539	1.111	-0.880
H10	-0.433	-1.188	0.890
H11	-0.433	-1.188	-0.890
H12	1.589	-2.118	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5364	2.5443	3.7909	1.0953	1.0974	1.0974	2.1772	2.1772	2.7911	2.7911	4.5386
C2	1.5364		1.5241	2.4003	2.1828	2.1894	2.1894	1.0971	1.0971	2.1661	2.1661	3.2692
C3	2.5443	1.5241		1.4572	3.4950	2.8175	2.8175	2.1397	2.1397	1.1015	1.1015	2.0184
O4	3.7909	2.4003	1.4572		4.5801	4.1390	4.1390	2.6008	2.6008	2.1159	2.1159	0.9777
H5	1.0953	2.1828	3.4950	4.5801		1.7698	1.7698	2.5212	2.5212	3.7937	3.7937	5.4166
H6	1.0974	2.1894	2.8175	4.1390	1.7698		1.7725	2.5418	3.0952	2.6158	3.1618	4.7751
H7	1.0974	2.1894	2.8175	4.1390	1.7698	1.7725		3.0952	2.5418	3.1618	2.6158	4.7751
H8	2.1772	1.0971	2.1397	2.6008	2.5212	2.5418	3.0952		1.7601	2.4959	3.0597	3.5075
H9	2.1772	1.0971	2.1397	2.6008	2.5212	3.0952	2.5418	1.7601		3.0597	2.4959	3.5075
H10	2.7911	2.1661	1.1015	2.1159	3.7937	2.6158	3.1618	2.4959	3.0597		1.7796	2.3970
H11	2.7911	2.1661	1.1015	2.1159	3.7937	3.1618	2.6158	3.0597	2.4959	1.7796		2.3970
H12	4.5386	3.2692	2.0184	0.9777	5.4166	4.7751	4.7751	3.5075	3.5075	2.3970	2.3970

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	112.467	C1	C2	H8	110.419
C1	C2	H9	110.419	C2	C1	H5	110.960
C2	C1	H6	111.365	C2	C1	H7	111.365
C2	C3	O4	107.222	C2	C3	H10	110.128
C2	C3	H11	110.128	C3	C2	H8	108.328
C3	C2	H9	108.328	C3	O4	H12	110.434
O4	C3	H10	110.809	O4	C3	H11	110.809
H5	C1	H6	107.627	H5	C1	H7	107.627
H6	C1	H7	107.714	H8	C2	H9	106.677
H10	C3	H11	107.760

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.418
2	C	-0.230
3	C	-0.019
4	O	-0.616
5	H	0.139
6	H	0.132
7	H	0.132
8	H	0.144
9	H	0.144
10	H	0.118
11	H	0.118
12	H	0.354

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

	x	y	z	Total
	-1.412	-1.128	0.000	1.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.737	-1.169	0.000
y	-1.169	-21.158	0.000
z	0.000	0.000	-26.586

Traceless
	x	y	z
x	-5.865	-1.169	0.000
y	-1.169	7.003	0.000
z	0.000	0.000	-1.138

Polar
3z²-r²	-2.276
x²-y²	-8.579
xy	-1.169
xz	0.000
yz	0.000

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

	x	y	z
x	5.607	-0.579	0.000
y	-0.579	5.812	0.000
z	0.000	0.000	4.744

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-194.294611
Energy at 298.15K
HF Energy	-194.294611
Nuclear repulsion energy	131.593509

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 B3LYP/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	3644	3506	2.32	148.61	0.32	0.48
2	A	3145	3026	25.87	37.77	0.73	0.84
3	A	3112	2994	61.50	55.69	0.56	0.72
4	A	3082	2965	25.21	78.46	0.75	0.86
5	A	3044	2929	30.17	181.43	0.02	0.05
6	A	3041	2925	78.10	48.76	0.42	0.59
7	A	3027	2912	28.09	88.03	0.64	0.78
8	A	2992	2878	56.60	95.84	0.16	0.27
9	A	1561	1502	2.55	9.10	0.68	0.81
10	A	1556	1497	8.83	11.79	0.75	0.86
11	A	1539	1481	8.25	25.95	0.75	0.86
12	A	1528	1470	2.47	21.02	0.75	0.85
13	A	1466	1410	7.83	2.72	0.63	0.77
14	A	1446	1391	3.02	3.82	0.65	0.79
15	A	1418	1364	1.51	2.60	0.74	0.85
16	A	1344	1293	9.51	20.85	0.73	0.84
17	A	1281	1232	3.04	10.08	0.74	0.85
18	A	1254	1206	32.23	12.17	0.74	0.85
19	A	1169	1125	5.40	3.40	0.60	0.75
20	A	1128	1085	0.46	3.11	0.61	0.76
21	A	1073	1033	32.99	3.88	0.68	0.81
22	A	970	933	59.94	2.64	0.67	0.80
23	A	946	910	19.46	3.11	0.73	0.84
24	A	875	842	1.06	10.75	0.18	0.31
25	A	793	763	1.76	1.23	0.39	0.56
26	A	481	462	9.71	0.37	0.53	0.70
27	A	332	319	12.61	0.69	0.62	0.76
28	A	264	254	149.54	8.05	0.74	0.85
29	A	224	216	3.04	0.09	0.69	0.82
30	A	146	141	11.51	0.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23939.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 23030.2 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 B3LYP/6-31G

A	B	C
0.46715	0.16957	0.14259

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.540	-0.526	0.133
C2	-0.641	0.642	-0.298
C3	0.761	0.570	0.297
O4	1.391	-0.642	-0.216
H5	-2.526	-0.461	-0.340
H6	-1.688	-0.529	1.221
H7	-1.081	-1.479	-0.148
H8	-0.548	0.658	-1.391
H9	-1.091	1.600	0.000
H10	0.705	0.542	1.397
H11	1.344	1.458	0.008
H12	2.274	-0.765	0.186

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5358	2.5541	2.9539	1.0960	1.0979	1.0937	2.1707	2.1772	2.7887	3.5025	3.8210
C2	1.5358		1.5251	2.4057	2.1846	2.1852	2.1711	1.0976	1.0993	2.1668	2.1677	3.2726
C3	2.5541	1.5251		1.4598	3.5038	2.8393	2.7912	2.1384	2.1400	1.1016	1.1004	2.0206
O4	2.9539	2.4057	1.4598		3.9234	3.4002	2.6109	2.6141	3.3521	2.1156	2.1129	0.9774
H5	1.0960	2.1846	3.5038	3.9234		1.7728	1.7774	2.5047	2.5346	3.8031	4.3337	4.8379
H6	1.0979	2.1852	2.8393	3.4002	1.7728		1.7735	3.0880	2.5260	2.6279	3.8226	4.1016
H7	1.0937	2.1711	2.7912	2.6109	1.7774	1.7735		2.5292	3.0822	3.1083	3.8117	3.4461
H8	2.1707	1.0976	2.1384	2.6141	2.5047	3.0880	2.5292		1.7655	3.0591	2.4852	3.5320
H9	2.1772	1.0993	2.1400	3.3521	2.5346	2.5260	3.0822	1.7655		2.5095	2.4389	4.1169
H10	2.7887	2.1668	1.1016	2.1156	3.8031	2.6279	3.1083	3.0591	2.5095		1.7820	2.3738
H11	3.5025	2.1677	1.1004	2.1129	4.3337	3.8226	3.8117	2.4852	2.4389	1.7820		2.4163
H12	3.8210	3.2726	2.0206	0.9774	4.8379	4.1016	3.4461	3.5320	4.1169	2.3738	2.4163

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	113.114	C1	C2	H8	109.922
C1	C2	H9	110.336	C2	C1	H5	111.120
C2	C1	H6	111.049	C2	C1	H7	110.181
C2	C3	O4	107.385	C2	C3	H10	110.111
C2	C3	H11	110.257	C3	C2	H8	108.132
C3	C2	H9	108.165	C3	O4	H12	110.436
O4	C3	H10	110.593	O4	C3	H11	110.453
H5	C1	H6	107.819	H5	C1	H7	108.526
H6	C1	H7	108.040	H8	C2	H9	106.955
H10	C3	H11	108.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.402
2	C	-0.235
3	C	-0.023
4	O	-0.613
5	H	0.127
6	H	0.122
7	H	0.165
8	H	0.145
9	H	0.121
10	H	0.118
11	H	0.121
12	H	0.356

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

	x	y	z	Total
	0.821	1.087	1.192	1.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.298	-0.057	2.289
y	-0.057	-26.997	-0.739
z	2.289	-0.739	-26.797

Traceless
	x	y	z
x	4.599	-0.057	2.289
y	-0.057	-2.450	-0.739
z	2.289	-0.739	-2.149

Polar
3z²-r²	-4.299
x²-y²	4.699
xy	-0.057
xz	2.289
yz	-0.739

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

	x	y	z
x	5.957	-0.126	0.151
y	-0.126	5.247	0.070
z	0.151	0.070	4.916

<r²> (average value of r²) Å²

<r²>	96.015
(<r²>)^1/2	9.799

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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