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 B1B95/6-31+G**

	hartrees
Energy at 0K	-194.266541
Energy at 298.15K	-194.275411
Nuclear repulsion energy	130.630202

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3884	3715	30.63
2	A'	3142	3006	30.69
3	A'	3068	2935	29.61
4	A'	3053	2921	31.27
5	A'	2995	2865	65.45
6	A'	1524	1458	5.07
7	A'	1507	1441	6.17
8	A'	1493	1429	0.94
9	A'	1448	1385	6.13
10	A'	1411	1350	1.96
11	A'	1338	1280	6.01
12	A'	1248	1194	50.67
13	A'	1104	1056	37.08
14	A'	1076	1029	66.28
15	A'	1057	1011	14.98
16	A'	893	855	5.68
17	A'	456	436	11.67
18	A'	266	255	4.39
19	A"	3132	2996	63.71
20	A"	3108	2973	2.31
21	A"	3031	2900	49.46
22	A"	1499	1434	9.52
23	A"	1315	1258	0.37
24	A"	1262	1207	0.01
25	A"	1180	1129	1.06
26	A"	896	857	2.51
27	A"	762	729	0.86
28	A"	273	261	132.89
29	A"	229	219	3.33
30	A"	122	117	7.14

Unscaled Zero Point Vibrational Energy (zpe) 23885.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 22848.7 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 B1B95/6-31+G**

A	B	C
0.89217	0.12742	0.11891

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	1.228	0.000
C2	0.000	0.740	0.000
C3	0.096	-0.772	0.000
O4	1.469	-1.130	0.000
H5	-1.489	2.319	0.000
H6	-1.984	0.875	0.883
H7	-1.984	0.875	-0.883
H8	0.532	1.120	0.878
H9	0.532	1.120	-0.878
H10	-0.413	-1.175	0.888
H11	-0.413	-1.175	-0.888
H12	1.546	-2.089	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5234	2.5233	3.7475	1.0923	1.0943	1.0943	2.1641	2.1641	2.7615	2.7615	4.4648
C2	1.5234		1.5143	2.3782	2.1710	2.1763	2.1763	1.0946	1.0946	2.1507	2.1507	3.2234
C3	2.5233	1.5143		1.4194	3.4737	2.7964	2.7964	2.1302	2.1302	1.0999	1.0999	1.9587
O4	3.7475	2.3782	1.4194		4.5447	4.0903	4.0903	2.5908	2.5908	2.0813	2.0813	0.9616
H5	1.0923	2.1710	3.4737	4.5447		1.7637	1.7637	2.5091	2.5091	3.7630	3.7630	5.3520
H6	1.0943	2.1763	2.7964	4.0903	1.7637		1.7662	2.5283	3.0812	2.5837	3.1322	4.6933
H7	1.0943	2.1763	2.7964	4.0903	1.7637	1.7662		3.0812	2.5283	3.1322	2.5837	4.6933
H8	2.1641	1.0946	2.1302	2.5908	2.5091	2.5283	3.0812		1.7558	2.4819	3.0458	3.4776
H9	2.1641	1.0946	2.1302	2.5908	2.5091	3.0812	2.5283	1.7558		3.0458	2.4819	3.4776
H10	2.7615	2.1507	1.0999	2.0813	3.7630	2.5837	3.1322	2.4819	3.0458		1.7753	2.3360
H11	2.7615	2.1507	1.0999	2.0813	3.7630	3.1322	2.5837	3.0458	2.4819	1.7753		2.3360
H12	4.4648	3.2234	1.9587	0.9616	5.3520	4.6933	4.6933	3.4776	3.4776	2.3360	2.3360

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	112.331	C1	C2	H8	110.431
C1	C2	H9	110.431	C2	C1	H5	111.122
C2	C1	H6	111.426	C2	C1	H7	111.426
C2	C3	O4	108.280	C2	C3	H10	109.699
C2	C3	H11	109.699	C3	C2	H8	108.400
C3	C2	H9	108.400	C3	O4	H12	109.188
O4	C3	H10	110.773	O4	C3	H11	110.773
H5	C1	H6	107.530	H5	C1	H7	107.530
H6	C1	H7	107.608	H8	C2	H9	106.652
H10	C3	H11	107.612

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.531
2	C	-0.198
3	C	-0.159
4	O	-0.532
5	H	0.163
6	H	0.155
7	H	0.155
8	H	0.168
9	H	0.168
10	H	0.131
11	H	0.131
12	H	0.347

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

	x	y	z	Total
	-1.311	-0.987	0.000	1.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.156	-1.011	0.000
y	-1.011	-21.729	0.000
z	0.000	0.000	-26.863

Traceless
	x	y	z
x	-5.860	-1.011	0.000
y	-1.011	6.780	0.000
z	0.000	0.000	-0.920

Polar
3z²-r²	-1.840
x²-y²	-8.427
xy	-1.011
xz	0.000
yz	0.000

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

	x	y	z
x	6.468	-0.487	0.000
y	-0.487	6.359	0.000
z	0.000	0.000	5.514

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-194.265483
Energy at 298.15K
HF Energy	-194.265483
Nuclear repulsion energy	133.102407

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 B1B95/6-31+G**

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	3909	3739	35.73	104.49	0.26	0.41
2	A	3165	3027	22.42	41.45	0.75	0.86
3	A	3142	3006	46.58	58.85	0.59	0.74
4	A	3112	2977	19.58	91.86	0.73	0.85
5	A	3071	2938	51.51	151.80	0.05	0.09
6	A	3066	2933	37.12	119.28	0.03	0.06
7	A	3049	2917	33.61	105.16	0.72	0.84
8	A	3010	2880	69.09	119.80	0.10	0.19
9	A	1525	1459	3.16	5.30	0.74	0.85
10	A	1513	1447	10.14	4.35	0.75	0.86
11	A	1497	1432	9.61	12.01	0.75	0.86
12	A	1481	1417	3.43	10.99	0.72	0.84
13	A	1450	1387	4.58	1.78	0.17	0.29
14	A	1415	1354	5.16	1.16	0.71	0.83
15	A	1376	1316	1.35	1.06	0.74	0.85
16	A	1323	1266	18.16	9.96	0.73	0.85
17	A	1275	1220	0.82	5.34	0.74	0.85
18	A	1238	1184	42.41	2.97	0.56	0.72
19	A	1162	1112	8.07	0.66	0.12	0.21
20	A	1135	1086	25.51	5.10	0.48	0.65
21	A	1081	1034	35.58	3.84	0.66	0.80
22	A	999	956	46.86	3.91	0.73	0.85
23	A	926	886	2.48	0.25	0.69	0.82
24	A	882	844	2.19	9.85	0.15	0.26
25	A	773	739	0.76	0.37	0.62	0.76
26	A	477	456	8.92	0.23	0.55	0.71
27	A	324	310	12.49	0.41	0.40	0.57
28	A	257	246	126.07	1.59	0.75	0.86
29	A	216	206	2.13	0.04	0.50	0.66
30	A	143	136	9.07	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23996.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 22954.8 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 B1B95/6-31+G**

A	B	C
0.48144	0.17295	0.14568

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.516	0.127
C2	-0.633	0.643	-0.286
C3	0.765	0.545	0.290
O4	1.370	-0.634	-0.215
H5	-2.522	-0.426	-0.317
H6	-1.651	-0.550	1.214
H7	-1.097	-1.466	-0.191
H8	-0.552	0.685	-1.377
H9	-1.067	1.594	0.037
H10	0.711	0.512	1.388
H11	1.348	1.430	0.007
H12	2.245	-0.731	0.169

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5217	2.5315	2.9209	1.0920	1.0939	1.0909	2.1578	2.1622	2.7679	3.4751	3.7795
C2	1.5217		1.5143	2.3764	2.1705	2.1699	2.1615	1.0944	1.0949	2.1504	2.1516	3.2208
C3	2.5315	1.5143		1.4186	3.4799	2.8081	2.7821	2.1286	2.1263	1.0992	1.0978	1.9581
O4	2.9209	2.3764	1.4186		3.8988	3.3426	2.6035	2.6049	3.3124	2.0771	2.0768	0.9600
H5	1.0920	2.1705	3.4799	3.8988		1.7656	1.7689	2.4969	2.5142	3.7733	4.3040	4.8011
H6	1.0939	2.1699	2.8081	3.3426	1.7656		1.7658	3.0727	2.5151	2.5958	3.7911	4.0374
H7	1.0909	2.1615	2.7821	2.6035	1.7689	1.7658		2.5159	3.0693	3.1101	3.7957	3.4406
H8	2.1578	1.0944	2.1286	2.6049	2.4969	3.0727	2.5159		1.7578	3.0442	2.4659	3.4951
H9	2.1622	1.0949	2.1263	3.3124	2.5142	2.5151	3.0693	1.7578		2.4823	2.4211	4.0491
H10	2.7679	2.1504	1.0992	2.0771	3.7733	2.5958	3.1101	3.0442	2.4823		1.7765	2.3196
H11	3.4751	2.1516	1.0978	2.0768	4.3040	3.7911	3.7957	2.4659	2.4211	1.7765		2.3456
H12	3.7795	3.2208	1.9581	0.9600	4.8011	4.0374	3.4406	3.4951	4.0491	2.3196	2.3456

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	112.987	C1	C2	H8	110.067
C1	C2	H9	110.382	C2	C1	H5	111.217
C2	C1	H6	111.061	C2	C1	H7	110.570
C2	C3	O4	108.195	C2	C3	H10	109.710
C2	C3	H11	109.886	C3	C2	H8	108.286
C3	C2	H9	108.082	C3	O4	H12	109.297
O4	C3	H10	110.527	O4	C3	H11	110.602
H5	C1	H6	107.751	H5	C1	H7	108.258
H6	C1	H7	107.852	H8	C2	H9	106.816
H10	C3	H11	107.919

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.518
2	C	-0.228
3	C	-0.136
4	O	-0.541
5	H	0.154
6	H	0.150
7	H	0.183
8	H	0.169
9	H	0.152
10	H	0.130
11	H	0.132
12	H	0.352

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

	x	y	z	Total
	0.726	1.047	1.053	1.653
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.783	-0.129	2.135
y	-0.129	-27.436	-0.624
z	2.135	-0.624	-27.079

Traceless
	x	y	z
x	4.475	-0.129	2.135
y	-0.129	-2.506	-0.624
z	2.135	-0.624	-1.969

Polar
3z²-r²	-3.939
x²-y²	4.654
xy	-0.129
xz	2.135
yz	-0.624

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

	x	y	z
x	6.578	0.060	0.071
y	0.060	5.999	-0.012
z	0.071	-0.012	5.683

<r²> (average value of r²) Å²

<r²>	94.612
(<r²>)^1/2	9.727

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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