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	hartrees
Energy at 0K	-193.717097
Energy at 298.15K	-193.726100
Nuclear repulsion energy	130.362132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3588	19.39
2	A'	3183	2988	28.92
3	A'	3114	2923	23.10
4	A'	3098	2908	21.98
5	A'	3044	2857	50.40
6	A'	1594	1496	3.38
7	A'	1571	1474	5.89
8	A'	1557	1461	1.16
9	A'	1519	1425	3.95
10	A'	1477	1387	1.56
11	A'	1398	1313	12.41
12	A'	1306	1225	64.16
13	A'	1142	1072	16.20
14	A'	1118	1050	63.73
15	A'	1087	1020	8.96
16	A'	921	865	5.50
17	A'	469	440	11.03
18	A'	283	265	4.92
19	A"	3176	2981	60.41
20	A"	3154	2960	2.92
21	A"	3079	2890	54.58
22	A"	1562	1466	7.41
23	A"	1359	1276	0.34
24	A"	1310	1230	0.06
25	A"	1230	1155	1.81
26	A"	932	874	2.95
27	A"	786	738	0.47
28	A"	292	274	131.42
29	A"	240	225	4.21
30	A"	131	123	6.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	1.232	0.000
C2	0.000	0.738	0.000
C3	0.094	-0.777	0.000
O4	1.475	-1.126	0.000
H5	-1.488	2.325	0.000
H6	-1.985	0.877	0.885
H7	-1.985	0.877	-0.885
H8	0.534	1.115	0.879
H9	0.534	1.115	-0.879
H10	-0.416	-1.183	0.888
H11	-0.416	-1.183	-0.888
H12	1.541	-2.092	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5281	2.5314	3.7539	1.0937	1.0954	1.0954	2.1697	2.1697	2.7713	2.7713	4.4685
C2	1.5281		1.5185	2.3772	2.1750	2.1780	2.1780	1.0955	1.0955	2.1569	2.1569	3.2223
C3	2.5314	1.5185		1.4243	3.4820	2.8002	2.8002	2.1324	2.1324	1.1011	1.1011	1.9548
O4	3.7539	2.3772	1.4243		4.5482	4.0946	4.0946	2.5849	2.5849	2.0894	2.0894	0.9679
H5	1.0937	2.1750	3.4820	4.5482		1.7684	1.7684	2.5149	2.5149	3.7736	3.7736	5.3552
H6	1.0954	2.1780	2.8002	4.0946	1.7684		1.7703	2.5301	3.0847	2.5893	3.1381	4.6933
H7	1.0954	2.1780	2.8002	4.0946	1.7684	1.7703		3.0847	2.5301	3.1381	2.5893	4.6933
H8	2.1697	1.0955	2.1324	2.5849	2.5149	2.5301	3.0847		1.7589	2.4863	3.0503	3.4743
H9	2.1697	1.0955	2.1324	2.5849	2.5149	3.0847	2.5301	1.7589		3.0503	2.4863	3.4743
H10	2.7713	2.1569	1.1011	2.0894	3.7736	2.5893	3.1381	2.4863	3.0503		1.7755	2.3329
H11	2.7713	2.1569	1.1011	2.0894	3.7736	3.1381	2.5893	3.0503	2.4863	1.7755		2.3329
H12	4.4685	3.2223	1.9548	0.9679	5.3552	4.6933	4.6933	3.4743	3.4743	2.3329	2.3329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.379	C1	C2	H8	110.494
C1	C2	H9	110.494	C2	C1	H5	111.027
C2	C1	H6	111.158	C2	C1	H7	111.158
C2	C3	O4	107.723	C2	C3	H10	109.818
C2	C3	H11	109.818	C3	C2	H8	108.239
C3	C2	H9	108.239	C3	O4	H12	108.084
O4	C3	H10	111.013	O4	C3	H11	111.013
H5	C1	H6	107.763	H5	C1	H7	107.763
H6	C1	H7	107.811	H8	C2	H9	106.797
H10	C3	H11	107.461

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

using model chemistry: MP3/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OH (1-Propanol)

using model chemistry: MP3/6-31G*

States and conformations

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