CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-194.190048
Energy at 298.15K	-194.198979
Nuclear repulsion energy	129.947276

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3524	3.27
2	A'	3152	3006	33.89
3	A'	3080	2937	25.27
4	A'	3057	2916	30.18
5	A'	3005	2865	54.16
6	A'	1567	1495	3.96
7	A'	1549	1477	6.77
8	A'	1540	1468	2.59
9	A'	1470	1402	6.03
10	A'	1452	1385	3.20
11	A'	1375	1312	3.07
12	A'	1267	1208	42.53
13	A'	1115	1063	8.38
14	A'	1087	1036	14.70
15	A'	1034	986	88.19
16	A'	910	868	6.92
17	A'	456	435	13.27
18	A'	270	257	6.14
19	A"	3146	3000	74.16
20	A"	3119	2974	0.20
21	A"	3045	2904	59.88
22	A"	1543	1472	10.18
23	A"	1340	1278	0.67
24	A"	1283	1224	0.01
25	A"	1196	1140	0.75
26	A"	926	883	3.15
27	A"	792	755	1.91
28	A"	291	278	169.38
29	A"	230	219	2.34
30	A"	123	117	7.67

Unscaled Zero Point Vibrational Energy (zpe) 24056.0 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 22942.2 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 B1B95/6-31G

A	B	C
0.88231	0.12639	0.11785

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.441	1.242	0.000
C2	0.000	0.736	0.000
C3	0.077	-0.778	0.000
O4	1.479	-1.135	0.000
H5	-1.475	2.334	0.000
H6	-1.986	0.894	0.884
H7	-1.986	0.894	-0.884
H8	0.538	1.108	0.878
H9	0.538	1.108	-0.878
H10	-0.432	-1.180	0.888
H11	-0.432	-1.180	-0.888
H12	1.589	-2.102	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5274	2.5267	3.7649	1.0930	1.0952	1.0952	2.1697	2.1697	2.7698	2.7698	4.5126
C2	1.5274		1.5161	2.3848	2.1743	2.1793	2.1793	1.0949	1.0949	2.1558	2.1558	3.2528
C3	2.5267	1.5161		1.4464	3.4775	2.7982	2.7982	2.1305	2.1305	1.0998	1.0998	2.0097
O4	3.7649	2.3848	1.4464		4.5558	4.1106	4.1106	2.5854	2.5854	2.1077	2.1077	0.9738
H5	1.0930	2.1743	3.4775	4.5558		1.7661	1.7661	2.5153	2.5153	3.7716	3.7716	5.3913
H6	1.0952	2.1793	2.7982	4.1106	1.7661		1.7688	2.5327	3.0857	2.5909	3.1391	4.7467
H7	1.0952	2.1793	2.7982	4.1106	1.7661	1.7688		3.0857	2.5327	3.1391	2.5909	4.7467
H8	2.1697	1.0949	2.1305	2.5854	2.5153	2.5327	3.0857		1.7565	2.4850	3.0487	3.4898
H9	2.1697	1.0949	2.1305	2.5854	2.5153	3.0857	2.5327	1.7565		3.0487	2.4850	3.4898
H10	2.7698	2.1558	1.0998	2.1077	3.7716	2.5909	3.1391	2.4850	3.0487		1.7759	2.3922
H11	2.7698	2.1558	1.0998	2.1077	3.7716	3.1391	2.5909	3.0487	2.4850	1.7759		2.3922
H12	4.5126	3.2528	2.0097	0.9738	5.3913	4.7467	4.7467	3.4898	3.4898	2.3922	2.3922

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	112.237	C1	C2	H8	110.581
C1	C2	H9	110.581	C2	C1	H5	111.062
C2	C1	H6	111.324	C2	C1	H7	111.324
C2	C3	O4	107.195	C2	C3	H10	109.980
C2	C3	H11	109.980	C3	C2	H8	108.288
C3	C2	H9	108.288	C3	O4	H12	110.762
O4	C3	H10	111.008	O4	C3	H11	111.008
H5	C1	H6	107.622	H5	C1	H7	107.622
H6	C1	H7	107.706	H8	C2	H9	106.666
H10	C3	H11	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.470
2	C	-0.288
3	C	-0.054
4	O	-0.627
5	H	0.160
6	H	0.151
7	H	0.151
8	H	0.169
9	H	0.169
10	H	0.138
11	H	0.138
12	H	0.366

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

	x	y	z	Total
	-1.406	-1.159	0.000	1.822
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.534	-1.256	0.000
y	-1.256	-20.920	0.000
z	0.000	0.000	-26.421

Traceless
	x	y	z
x	-5.863	-1.256	0.000
y	-1.256	7.057	0.000
z	0.000	0.000	-1.194

Polar
3z²-r²	-2.388
x²-y²	-8.613
xy	-1.256
xz	0.000
yz	0.000

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

	x	y	z
x	5.570	-0.548	0.000
y	-0.548	5.746	0.000
z	0.000	0.000	4.733

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-194.188653
Energy at 298.15K
HF Energy	-194.188653
Nuclear repulsion energy	132.585770

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 B1B95/6-31G

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	3717	3545	5.23	143.22	0.31	0.48
2	A	3184	3036	21.23	36.74	0.74	0.85
3	A	3153	3007	53.69	53.04	0.58	0.73
4	A	3124	2979	19.75	83.15	0.75	0.86
5	A	3080	2938	61.08	127.47	0.08	0.15
6	A	3071	2929	45.75	96.49	0.08	0.14
7	A	3064	2922	21.58	86.80	0.63	0.77
8	A	3023	2883	56.49	99.56	0.14	0.25
9	A	1566	1493	3.18	8.12	0.68	0.81
10	A	1559	1487	10.23	13.55	0.75	0.86
11	A	1542	1471	9.65	24.82	0.75	0.86
12	A	1528	1458	3.72	19.54	0.75	0.85
13	A	1471	1403	7.23	2.60	0.54	0.70
14	A	1450	1383	4.92	3.74	0.67	0.80
15	A	1420	1355	0.67	2.01	0.74	0.85
16	A	1347	1285	10.59	20.21	0.72	0.84
17	A	1288	1228	1.53	10.63	0.74	0.85
18	A	1259	1200	31.93	10.68	0.74	0.85
19	A	1176	1122	5.43	2.96	0.57	0.73
20	A	1140	1087	1.47	3.42	0.60	0.75
21	A	1096	1045	39.07	3.88	0.66	0.80
22	A	990	944	73.28	4.27	0.68	0.81
23	A	953	909	5.86	1.21	0.74	0.85
24	A	896	855	1.56	10.74	0.18	0.31
25	A	798	761	1.31	0.88	0.48	0.65
26	A	482	460	9.73	0.32	0.53	0.70
27	A	329	314	15.34	0.70	0.65	0.79
28	A	269	257	150.55	6.95	0.74	0.85
29	A	239	228	9.25	0.34	0.74	0.85
30	A	149	142	12.08	0.18	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24181.4 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 23061.8 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 B1B95/6-31G

A	B	C
0.46860	0.17418	0.14569

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.516	-0.528	0.133
C2	-0.638	0.645	-0.293
C3	0.757	0.569	0.294
O4	1.367	-0.640	-0.215
H5	-2.499	-0.481	-0.341
H6	-1.665	-0.533	1.217
H7	-1.039	-1.468	-0.148
H8	-0.547	0.667	-1.384
H9	-1.091	1.596	0.010
H10	0.702	0.545	1.391
H11	1.342	1.451	0.002
H12	2.245	-0.779	0.177

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5255	2.5287	2.9055	1.0926	1.0947	1.0910	2.1599	2.1692	2.7659	3.4783	3.7695
C2	1.5255		1.5159	2.3831	2.1754	2.1735	2.1557	1.0945	1.0958	2.1548	2.1585	3.2501
C3	2.5287	1.5159		1.4471	3.4797	2.8167	2.7512	2.1273	2.1331	1.0987	1.0974	2.0112
O4	2.9055	2.3831	1.4471		3.8711	3.3549	2.5446	2.5956	3.3305	2.1039	2.1022	0.9719
H5	1.0926	2.1754	3.4797	3.8711		1.7682	1.7735	2.4928	2.5336	3.7812	4.3133	4.7817
H6	1.0947	2.1735	2.8167	3.3549	1.7682		1.7689	3.0748	2.5137	2.6065	3.8019	4.0538
H7	1.0910	2.1557	2.7512	2.5446	1.7735	1.7689		2.5155	3.0685	3.0735	3.7695	3.3709
H8	2.1599	1.0945	2.1273	2.5956	2.4928	3.0748	2.5155		1.7613	3.0454	2.4710	3.5103
H9	2.1692	1.0958	2.1331	3.3305	2.5336	2.5137	3.0685	1.7613		2.4953	2.4378	4.0984
H10	2.7659	2.1548	1.0987	2.1039	3.7812	2.6065	3.0735	3.0454	2.4953		1.7774	2.3680
H11	3.4783	2.1585	1.0974	2.1022	4.3133	3.8019	3.7695	2.4710	2.4378	1.7774		2.4114
H12	3.7695	3.2501	2.0112	0.9719	4.7817	4.0538	3.3709	3.5103	4.0984	2.3680	2.4114

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	112.498	C1	C2	H8	109.962
C1	C2	H9	110.622	C2	C1	H5	111.313
C2	C1	H6	111.032	C2	C1	H7	109.844
C2	C3	O4	107.061	C2	C3	H10	109.979
C2	C3	H11	110.354	C3	C2	H8	108.077
C3	C2	H9	108.450	C3	O4	H12	110.965
O4	C3	H10	110.725	O4	C3	H11	110.670
H5	C1	H6	107.877	H5	C1	H7	108.616
H6	C1	H7	108.057	H8	C2	H9	107.046
H10	C3	H11	108.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.459
2	C	-0.297
3	C	-0.062
4	O	-0.631
5	H	0.149
6	H	0.142
7	H	0.187
8	H	0.171
9	H	0.147
10	H	0.140
11	H	0.144
12	H	0.370

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

	x	y	z	Total
	0.881	1.082	1.203	1.842
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.030	-0.154	2.271
y	-0.154	-26.778	-0.750
z	2.271	-0.750	-26.639

Traceless
	x	y	z
x	4.679	-0.154	2.271
y	-0.154	-2.444	-0.750
z	2.271	-0.750	-2.235

Polar
3z²-r²	-4.470
x²-y²	4.748
xy	-0.154
xz	2.271
yz	-0.750

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

	x	y	z
x	5.852	-0.101	0.142
y	-0.101	5.197	0.064
z	0.142	0.064	4.882

<r²> (average value of r²) Å²

<r²>	94.314
(<r²>)^1/2	9.712

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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