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 BLYP/6-311G*

	hartrees
Energy at 0K	-194.299518
Energy at 298.15K	-194.308341
Nuclear repulsion energy	129.143617

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3619	1.73
2	A'	3015	3007	47.12
3	A'	2958	2950	46.77
4	A'	2950	2943	24.08
5	A'	2872	2865	74.97
6	A'	1503	1499	3.80
7	A'	1488	1484	4.37
8	A'	1473	1469	1.01
9	A'	1428	1425	2.29
10	A'	1387	1384	2.08
11	A'	1323	1320	6.94
12	A'	1240	1237	56.01
13	A'	1068	1065	3.33
14	A'	1015	1013	31.88
15	A'	987	984	64.73
16	A'	862	860	6.66
17	A'	443	442	10.98
18	A'	267	266	4.30
19	A"	3008	3001	95.80
20	A"	2981	2973	3.00
21	A"	2891	2884	69.74
22	A"	1484	1480	8.40
23	A"	1297	1294	0.15
24	A"	1239	1236	0.02
25	A"	1155	1152	1.05
26	A"	888	886	2.88
27	A"	757	755	0.83
28	A"	288	287	126.34
29	A"	226	225	1.80
30	A"	121	121	4.63

Unscaled Zero Point Vibrational Energy (zpe) 23120.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 23062.4 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 BLYP/6-311G*

A	B	C
0.87574	0.12422	0.11592

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	1.260	0.000
C2	0.000	0.740	0.000
C3	0.089	-0.788	0.000
O4	1.486	-1.148	0.000
H5	-1.477	2.359	0.000
H6	-2.005	0.918	0.888
H7	-2.005	0.918	-0.888
H8	0.542	1.116	0.883
H9	0.542	1.116	-0.883
H10	-0.425	-1.195	0.894
H11	-0.425	-1.195	-0.894
H12	1.542	-2.121	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5414	2.5624	3.7977	1.0996	1.1014	1.1014	2.1842	2.1842	2.8070	2.8070	4.5153
C2	1.5414		1.5307	2.4024	2.1917	2.2002	2.2002	1.1019	1.1019	2.1738	2.1738	3.2499
C3	2.5624	1.5307		1.4425	3.5154	2.8431	2.8431	2.1473	2.1473	1.1087	1.1087	1.9718
O4	3.7977	2.4024	1.4425		4.5910	4.1523	4.1523	2.6070	2.6070	2.1103	2.1103	0.9744
H5	1.0996	2.1917	3.5154	4.5910		1.7736	1.7736	2.5297	2.5297	3.8131	3.8131	5.4023
H6	1.1014	2.2002	2.8431	4.1523	1.7736		1.7764	2.5547	3.1084	2.6383	3.1838	4.7544
H7	1.1014	2.2002	2.8431	4.1523	1.7736	1.7764		3.1084	2.5547	3.1838	2.6383	4.7544
H8	2.1842	1.1019	2.1473	2.6070	2.5297	2.5547	3.1084		1.7651	2.5058	3.0716	3.5011
H9	2.1842	1.1019	2.1473	2.6070	2.5297	3.1084	2.5547	1.7651		3.0716	2.5058	3.5011
H10	2.8070	2.1738	1.1087	2.1103	3.8131	2.6383	3.1838	2.5058	3.0716		1.7878	2.3509
H11	2.8070	2.1738	1.1087	2.1103	3.8131	3.1838	2.6383	3.0716	2.5058	1.7878		2.3509
H12	4.5153	3.2499	1.9718	0.9744	5.4023	4.7544	4.7544	3.5011	3.5011	2.3509	2.3509

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	113.042	C1	C2	H8	110.346
C1	C2	H9	110.346	C2	C1	H5	111.071
C2	C1	H6	111.642	C2	C1	H7	111.642
C2	C3	O4	107.766	C2	C3	H10	109.861
C2	C3	H11	109.861	C3	C2	H8	108.206
C3	C2	H9	108.206	C3	O4	H12	107.765
O4	C3	H10	110.945	O4	C3	H11	110.945
H5	C1	H6	107.382	H5	C1	H7	107.382
H6	C1	H7	107.496	H8	C2	H9	106.445
H10	C3	H11	107.471

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.596
2	C	-0.386
3	C	-0.156
4	O	-0.536
5	H	0.203
6	H	0.192
7	H	0.192
8	H	0.197
9	H	0.197
10	H	0.164
11	H	0.164
12	H	0.365

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

	x	y	z	Total
	-1.093	-1.080	0.000	1.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.089	-1.094	0.000
y	-1.094	-22.192	0.000
z	0.000	0.000	-27.120

Traceless
	x	y	z
x	-5.433	-1.094	0.000
y	-1.094	6.412	0.000
z	0.000	0.000	-0.980

Polar
3z²-r²	-1.959
x²-y²	-7.897
xy	-1.094
xz	0.000
yz	0.000

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

	x	y	z
x	6.346	-0.605	0.000
y	-0.605	6.586	0.000
z	0.000	0.000	5.379

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-194.299881
Energy at 298.15K
HF Energy	-194.299881
Nuclear repulsion energy	131.344411

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 BLYP/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	3632	3623	2.90	133.07	0.33	0.49
2	A	3037	3029	34.86	43.30	0.73	0.84
3	A	3007	2999	66.45	69.57	0.55	0.71
4	A	2975	2968	34.77	90.88	0.69	0.82
5	A	2953	2945	25.20	148.52	0.06	0.11
6	A	2947	2940	57.02	110.34	0.12	0.21
7	A	2899	2892	71.36	107.89	0.74	0.85
8	A	2876	2869	79.20	121.23	0.12	0.22
9	A	1497	1493	2.13	5.02	0.65	0.79
10	A	1493	1489	7.29	7.73	0.75	0.86
11	A	1477	1474	8.85	17.75	0.75	0.86
12	A	1455	1451	3.42	13.69	0.74	0.85
13	A	1422	1418	3.37	2.63	0.35	0.52
14	A	1382	1379	3.87	1.84	0.74	0.85
15	A	1352	1349	1.50	1.51	0.73	0.84
16	A	1305	1302	20.89	12.72	0.75	0.85
17	A	1238	1235	1.91	7.25	0.75	0.86
18	A	1227	1224	37.67	7.16	0.57	0.73
19	A	1130	1127	4.36	1.09	0.36	0.53
20	A	1081	1078	0.78	3.17	0.63	0.78
21	A	1024	1022	37.96	2.69	0.69	0.81
22	A	944	942	58.37	3.57	0.75	0.86
23	A	907	905	4.40	0.92	0.75	0.86
24	A	835	833	2.02	8.97	0.18	0.30
25	A	756	755	1.35	0.67	0.58	0.73
26	A	465	464	9.07	0.29	0.38	0.55
27	A	323	322	11.88	0.51	0.51	0.67
28	A	260	260	114.38	4.76	0.74	0.85
29	A	217	216	1.93	0.08	0.59	0.74
30	A	144	144	7.24	0.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23130.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 23072.1 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 BLYP/6-311G*

A	B	C
0.47198	0.16704	0.14124

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.559	-0.517	0.131
C2	-0.637	0.643	-0.293
C3	0.774	0.553	0.296
O4	1.398	-0.644	-0.221
H5	-2.548	-0.434	-0.344
H6	-1.713	-0.526	1.222
H7	-1.122	-1.483	-0.154
H8	-0.548	0.671	-1.391
H9	-1.075	1.609	0.011
H10	0.721	0.523	1.403
H11	1.357	1.451	0.011
H12	2.269	-0.734	0.206

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5412	2.5721	2.9806	1.1001	1.1019	1.0977	2.1794	2.1840	2.8098	3.5197	3.8350
C2	1.5412		1.5318	2.4089	2.1938	2.1956	2.1852	1.1025	1.1034	2.1754	2.1727	3.2544
C3	2.5721	1.5318		1.4449	3.5240	2.8655	2.8187	2.1467	2.1485	1.1086	1.1075	1.9747
O4	2.9806	2.4089	1.4449		3.9534	3.4317	2.6576	2.6239	3.3533	2.1105	2.1075	0.9740
H5	1.1001	2.1938	3.5240	3.9534		1.7767	1.7799	2.5131	2.5436	3.8273	4.3501	4.8575
H6	1.1019	2.1956	2.8655	3.4317	1.7767		1.7771	3.1016	2.5367	2.6567	3.8473	4.1154
H7	1.0977	2.1852	2.8187	2.6576	1.7799	1.7771		2.5491	3.0971	3.1375	3.8447	3.4920
H8	2.1794	1.1025	2.1467	2.6239	2.5131	3.1016	2.5491		1.7681	3.0721	2.4908	3.5299
H9	2.1840	1.1034	2.1485	3.3533	2.5436	2.5367	3.0971	1.7681		2.5180	2.4368	4.0880
H10	2.8098	2.1754	1.1086	2.1105	3.8273	2.6567	3.1375	3.0721	2.5180		1.7894	2.3259
H11	3.5197	2.1727	1.1075	2.1075	4.3501	3.8473	3.8447	2.4908	2.4368	1.7894		2.3757
H12	3.8350	3.2544	1.9747	0.9740	4.8575	4.1154	3.4920	3.5299	4.0880	2.3259	2.3757

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	113.653	C1	C2	H8	109.941
C1	C2	H9	110.249	C2	C1	H5	111.223
C2	C1	H6	111.254	C2	C1	H7	110.682
C2	C3	O4	108.015	C2	C3	H10	109.919
C2	C3	H11	109.771	C3	C2	H8	108.047
C3	C2	H9	108.130	C3	O4	H12	107.853
O4	C3	H10	110.803	O4	C3	H11	110.632
H5	C1	H6	107.585	H5	C1	H7	108.162
H6	C1	H7	107.786	H8	C2	H9	106.546
H10	C3	H11	107.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.585
2	C	-0.384
3	C	-0.169
4	O	-0.537
5	H	0.193
6	H	0.184
7	H	0.212
8	H	0.196
9	H	0.183
10	H	0.165
11	H	0.174
12	H	0.367

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

	x	y	z	Total
	0.830	0.891	1.038	1.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.217	-0.313	2.105
y	-0.313	-27.698	-0.605
z	2.105	-0.605	-27.351

Traceless
	x	y	z
x	4.307	-0.313	2.105
y	-0.313	-2.414	-0.605
z	2.105	-0.605	-1.893

Polar
3z²-r²	-3.787
x²-y²	4.481
xy	-0.313
xz	2.105
yz	-0.605

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

	x	y	z
x	6.731	0.041	0.174
y	0.041	5.940	0.007
z	0.174	0.007	5.595

<r²> (average value of r²) Å²

<r²>	97.166
(<r²>)^1/2	9.857

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

using model chemistry: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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