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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

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 MP2/6-31+G**

	hartrees
Energy at 0K	-193.764564
Energy at 298.15K
HF Energy	-193.132638
Nuclear repulsion energy	130.477544

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.88866	0.12723	0.11868

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	1.228	0.000
C2	0.000	0.740	0.000
C3	0.088	-0.772	0.000
O4	1.477	-1.128	0.000
H5	-1.490	2.316	0.000
H6	-1.980	0.873	0.882
H7	-1.980	0.873	-0.882
H8	0.528	1.115	0.878
H9	0.528	1.115	-0.878
H10	-0.412	-1.175	0.887
H11	-0.412	-1.175	-0.887
H12	1.548	-2.091	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5257	2.5199	3.7539	1.0893	1.0910	1.0910	2.1635	2.1635	2.7626	2.7626	4.4694
C2	1.5257		1.5141	2.3815	2.1690	2.1718	2.1718	1.0914	1.0914	2.1507	2.1507	3.2266
C3	2.5199	1.5141		1.4337	3.4677	2.7855	2.7855	2.1269	2.1269	1.0955	1.0955	1.9676
O4	3.7539	2.3815	1.4337		4.5460	4.0904	4.0904	2.5890	2.5890	2.0869	2.0869	0.9655
H5	1.0893	2.1690	3.4677	4.5460		1.7615	1.7615	2.5076	2.5076	3.7605	3.7605	5.3528
H6	1.0910	2.1718	2.7855	4.0904	1.7615		1.7645	2.5202	3.0742	2.5796	3.1281	4.6911
H7	1.0910	2.1718	2.7855	4.0904	1.7615	1.7645		3.0742	2.5202	3.1281	2.5796	4.6911
H8	2.1635	1.0914	2.1269	2.5890	2.5076	2.5202	3.0742		1.7565	2.4758	3.0408	3.4770
H9	2.1635	1.0914	2.1269	2.5890	2.5076	3.0742	2.5202	1.7565		3.0408	2.4758	3.4770
H10	2.7626	2.1507	1.0955	2.0869	3.7605	2.5796	3.1281	2.4758	3.0408		1.7745	2.3376
H11	2.7626	2.1507	1.0955	2.0869	3.7605	3.1281	2.5796	3.0408	2.4758	1.7745		2.3376
H12	4.4694	3.2266	1.9676	0.9655	5.3528	4.6911	4.6911	3.4770	3.4770	2.3376	2.3376

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	111.986		C1	C2	H8	110.419
C1	C2	H9	110.419		C2	C1	H5	110.978
C2	C1	H6	111.103		C2	C1	H7	111.103
C2	C3	O4	107.752		C2	C3	H10	109.965
C2	C3	H11	109.965		C3	C2	H8	108.348
C3	C2	H9	108.348		C3	O4	H12	108.616
O4	C3	H10	110.495		O4	C3	H11	110.495
H5	C1	H6	107.786		H5	C1	H7	107.786
H6	C1	H7	107.933		H8	C2	H9	107.166
H10	C3	H11	108.173

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-193.765082
Energy at 298.15K
HF Energy	-193.132470
Nuclear repulsion energy	132.870670

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 MP2/6-31+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	3884	3653	34.20	95.30	0.24	0.39
2	A	3233	3041	18.95	37.68	0.74	0.85
3	A	3205	3015	41.88	52.90	0.63	0.78
4	A	3176	2987	19.96	73.60	0.75	0.86
5	A	3135	2949	65.49	89.16	0.43	0.60
6	A	3118	2933	24.58	207.90	0.03	0.06
7	A	3117	2931	16.58	43.12	0.52	0.68
8	A	3079	2896	59.73	101.91	0.11	0.19
9	A	1568	1475	2.15	4.99	0.75	0.86
10	A	1554	1461	8.17	4.68	0.75	0.86
11	A	1540	1449	8.12	10.50	0.75	0.86
12	A	1522	1431	2.75	10.37	0.71	0.83
13	A	1476	1388	7.49	1.97	0.14	0.25
14	A	1456	1369	3.25	0.83	0.70	0.82
15	A	1413	1329	2.13	0.80	0.74	0.85
16	A	1346	1266	10.49	9.64	0.72	0.84
17	A	1294	1217	0.44	4.63	0.75	0.85
18	A	1257	1182	38.79	3.20	0.65	0.79
19	A	1188	1117	6.54	0.81	0.11	0.20
20	A	1136	1069	11.57	5.12	0.46	0.63
21	A	1101	1036	39.90	4.13	0.62	0.77
22	A	1003	944	54.07	4.32	0.67	0.80
23	A	948	891	2.50	0.32	0.73	0.84
24	A	897	843	1.12	10.66	0.12	0.22
25	A	790	743	1.30	0.37	0.47	0.64
26	A	486	457	9.54	0.23	0.61	0.76
27	A	333	313	8.21	0.33	0.30	0.47
28	A	250	235	122.60	1.28	0.75	0.85
29	A	235	221	7.87	0.08	0.69	0.81
30	A	143	134	14.06	0.08	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24440.1 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 22988.3 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 MP2/6-31+G**

A	B	C
0.47589	0.17335	0.14557

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.524	-0.521	0.130
C2	-0.635	0.644	-0.291
C3	0.761	0.556	0.292
O4	1.369	-0.641	-0.213
H5	-2.523	-0.422	-0.295
H6	-1.623	-0.557	1.216
H7	-1.100	-1.466	-0.203
H8	-0.549	0.680	-1.379
H9	-1.076	1.591	0.029
H10	0.707	0.523	1.386
H11	1.349	1.432	0.002
H12	2.253	-0.722	0.166

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5246	2.5312	2.9155	1.0900	1.0915	1.0881	2.1608	2.1614	2.7655	3.4763	3.7824
C2	1.5246		1.5151	2.3815	2.1681	2.1658	2.1623	1.0921	1.0934	2.1518	2.1546	3.2270
C3	2.5312	1.5151		1.4350	3.4763	2.7886	2.7925	2.1274	2.1249	1.0959	1.0945	1.9690
O4	2.9155	2.3815	1.4350		3.8987	3.3169	2.6029	2.6047	3.3199	2.0860	2.0850	0.9653
H5	1.0900	2.1681	3.4763	3.8987		1.7640	1.7672	2.5068	2.5002	3.7624	4.3031	4.8073
H6	1.0915	2.1658	2.7886	3.3169	1.7640		1.7648	3.0691	2.5145	2.5743	3.7769	4.0192
H7	1.0881	2.1623	2.7925	2.6029	1.7672	1.7648		2.5082	3.0662	3.1225	3.8000	3.4542
H8	2.1608	1.0921	2.1274	2.6047	2.5068	3.0691	2.5082		1.7587	3.0419	2.4651	3.4937
H9	2.1614	1.0934	2.1249	3.3199	2.5002	2.5145	3.0662	1.7587		2.4828	2.4304	4.0564
H10	2.7655	2.1518	1.0959	2.0860	3.7624	2.5743	3.1225	3.0419	2.4828		1.7763	2.3299
H11	3.4763	2.1546	1.0945	2.0850	4.3031	3.7769	3.8000	2.4651	2.4304	1.7763		2.3426
H12	3.7824	3.2270	1.9690	0.9653	4.8073	4.0192	3.4542	3.4937	4.0564	2.3299	2.3426

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	112.755		C1	C2	H8	110.236
C1	C2	H9	110.213		C2	C1	H5	110.950
C2	C1	H6	110.674		C2	C1	H7	110.599
C2	C3	O4	107.627		C2	C3	H10	109.958
C2	C3	H11	110.268		C3	C2	H8	108.270
C3	C2	H9	108.007		C3	O4	H12	108.647
O4	C3	H10	110.299		O4	C3	H11	110.309
H5	C1	H6	107.925		H5	C1	H7	108.456
H6	C1	H7	108.135		H8	C2	H9	107.169
H10	C3	H11	108.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability