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	hartrees
Energy at 0K	-193.789472
Energy at 298.15K	-193.798491
HF Energy	-193.127208
Nuclear repulsion energy	130.662295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3959	3684	18.67
2	A'	3224	3000	31.61
3	A'	3149	2930	24.34
4	A'	3132	2915	24.24
5	A'	3077	2863	53.79
6	A'	1599	1488	3.94
7	A'	1575	1466	4.21
8	A'	1560	1451	0.57
9	A'	1523	1417	5.75
10	A'	1479	1376	0.53
11	A'	1400	1303	7.42
12	A'	1302	1211	65.93
13	A'	1146	1066	18.50
14	A'	1118	1040	65.58
15	A'	1087	1012	7.40
16	A'	922	857	4.54
17	A'	469	436	10.47
18	A'	281	262	4.46
19	A"	3216	2992	65.34
20	A"	3193	2971	3.53
21	A"	3115	2898	57.31
22	A"	1567	1458	5.45
23	A"	1364	1270	0.25
24	A"	1314	1223	0.06
25	A"	1233	1147	2.32
26	A"	931	866	2.77
27	A"	785	731	0.13
28	A"	286	266	123.38
29	A"	242	225	5.66
30	A"	131	122	5.56

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	1.228	0.000
C2	0.000	0.737	0.000
C3	0.094	-0.776	0.000
O4	1.472	-1.123	0.000
H5	-1.485	2.315	0.000
H6	-1.979	0.874	0.880
H7	-1.979	0.874	-0.880
H8	0.529	1.113	0.875
H9	0.529	1.113	-0.875
H10	-0.416	-1.178	0.883
H11	-0.416	-1.178	-0.883
H12	1.532	-2.081	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5245	2.5261	3.7455	1.0878	1.0896	1.0896	2.1613	2.1613	2.7611	2.7611	4.4502
C2	1.5245		1.5163	2.3726	2.1665	2.1702	2.1702	1.0900	1.0900	2.1493	2.1493	3.2078
C3	2.5261	1.5163		1.4207	3.4711	2.7921	2.7921	2.1273	2.1273	1.0958	1.0958	1.9417
O4	3.7455	2.3726	1.4207		4.5349	4.0833	4.0833	2.5804	2.5804	2.0846	2.0846	0.9594
H5	1.0878	2.1665	3.4711	4.5349		1.7595	1.7595	2.5034	2.5034	3.7579	3.7579	5.3317
H6	1.0896	2.1702	2.7921	4.0833	1.7595		1.7609	2.5195	3.0711	2.5794	3.1245	4.6727
H7	1.0896	2.1702	2.7921	4.0833	1.7595	1.7609		3.0711	2.5195	3.1245	2.5794	4.6727
H8	2.1613	1.0900	2.1273	2.5804	2.5034	2.5195	3.0711		1.7510	2.4784	3.0387	3.4606
H9	2.1613	1.0900	2.1273	2.5804	2.5034	3.0711	2.5195	1.7510		3.0387	2.4784	3.4606
H10	2.7611	2.1493	1.0958	2.0846	3.7579	2.5794	3.1245	2.4784	3.0387		1.7655	2.3215
H11	2.7611	2.1493	1.0958	2.0846	3.7579	3.1245	2.5794	3.0387	2.4784	1.7655		2.3215
H12	4.4502	3.2078	1.9417	0.9594	5.3317	4.6727	4.6727	3.4606	3.4606	2.3215	2.3215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.348	C1	C2	H8	110.409
C1	C2	H9	110.409	C2	C1	H5	110.957
C2	C1	H6	111.138	C2	C1	H7	111.138
C2	C3	O4	107.722	C2	C3	H10	109.689
C2	C3	H11	109.689	C3	C2	H8	108.307
C3	C2	H9	108.307	C3	O4	H12	107.755
O4	C3	H10	111.205	O4	C3	H11	111.205
H5	C1	H6	107.821	H5	C1	H7	107.821
H6	C1	H7	107.812	H8	C2	H9	106.873
H10	C3	H11	107.331

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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