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	hartrees
Energy at 0K	-193.900063
Energy at 298.15K	-193.908942
Nuclear repulsion energy	130.110448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3888	3888
2	A'	3113	3113
3	A'	3048	3048
4	A'	3030	3030
5	A'	2979	2979
6	A'	1543	1543
7	A'	1522	1522
8	A'	1505	1505
9	A'	1485	1485
10	A'	1429	1429
11	A'	1363	1363
12	A'	1286	1286
13	A'	1115	1115
14	A'	1092	1092
15	A'	1057	1057
16	A'	898	898
17	A'	459	459
18	A'	271	271
19	A"	3108	3108
20	A"	3085	3085
21	A"	3013	3013
22	A"	1510	1510
23	A"	1328	1328
24	A"	1282	1282
25	A"	1202	1202
26	A"	908	908
27	A"	776	776
28	A"	243	243
29	A"	228	228
30	A"	121	121

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	1.226	0.000
C2	0.000	0.743	0.000
C3	0.101	-0.777	0.000
O4	1.483	-1.126	0.000
H5	-1.508	2.322	0.000
H6	-1.991	0.863	0.888
H7	-1.991	0.863	-0.888
H8	0.529	1.124	0.885
H9	0.529	1.124	-0.885
H10	-0.411	-1.178	0.892
H11	-0.411	-1.178	-0.892
H12	1.525	-2.084	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5342	2.5372	3.7643	1.0968	1.0986	1.0986	2.1759	2.1759	2.7690	2.7690	4.4549
C2	1.5342		1.5240	2.3860	2.1829	2.1835	2.1835	1.0986	1.0986	2.1580	2.1580	3.2128
C3	2.5372	1.5240		1.4254	3.4916	2.8025	2.8025	2.1399	2.1399	1.1041	1.1041	1.9331
O4	3.7643	2.3860	1.4254		4.5640	4.1002	4.1002	2.5985	2.5985	2.0944	2.0944	0.9596
H5	1.0968	2.1829	3.4916	4.5640		1.7750	1.7750	2.5233	2.5233	3.7744	3.7744	5.3490
H6	1.0986	2.1835	2.8025	4.1002	1.7750		1.7766	2.5335	3.0922	2.5807	3.1355	4.6729
H7	1.0986	2.1835	2.8025	4.1002	1.7750	1.7766		3.0922	2.5335	3.1355	2.5807	4.6729
H8	2.1759	1.0986	2.1399	2.5985	2.5233	2.5335	3.0922		1.7692	2.4861	3.0559	3.4736
H9	2.1759	1.0986	2.1399	2.5985	2.5233	3.0922	2.5335	1.7692		3.0559	2.4861	3.4736
H10	2.7690	2.1580	1.1041	2.0944	3.7744	2.5807	3.1355	2.4861	3.0559		1.7849	2.3166
H11	2.7690	2.1580	1.1041	2.0944	3.7744	3.1355	2.5807	3.0559	2.4861	1.7849		2.3166
H12	4.4549	3.2128	1.9331	0.9596	5.3490	4.6729	4.6729	3.4736	3.4736	2.3166	2.3166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.122	C1	C2	H8	110.379
C1	C2	H9	110.379	C2	C1	H5	111.037
C2	C1	H6	110.978	C2	C1	H7	110.978
C2	C3	O4	107.944	C2	C3	H10	109.355
C2	C3	H11	109.355	C3	C2	H8	108.271
C3	C2	H9	108.271	C3	O4	H12	106.661
O4	C3	H10	111.150	O4	C3	H11	111.150
H5	C1	H6	107.898	H5	C1	H7	107.898
H6	C1	H7	107.912	H8	C2	H9	107.261
H10	C3	H11	107.866

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

using model chemistry: QCISD(T)/6-311G**

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: QCISD(T)/6-311G**

States and conformations

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