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	hartrees
Energy at 0K	-193.744633
Energy at 298.15K
HF Energy	-193.145534
Nuclear repulsion energy	132.701665

Atom	x (Å)	y (Å)	z (Å)
C1	-1.537	-0.517	0.128
C2	-0.634	0.643	-0.289
C3	0.767	0.544	0.293
O4	1.379	-0.636	-0.213
H5	-2.539	-0.405	-0.299
H6	-1.639	-0.559	1.219
H7	-1.125	-1.471	-0.211
H8	-0.554	0.684	-1.382
H9	-1.069	1.596	0.039
H10	0.713	0.507	1.390
H11	1.352	1.429	0.010
H12	2.253	-0.719	0.158

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5287	2.5421	2.9387	1.0948	1.0965	1.0932	2.1653	2.1659	2.7763	3.4860	3.7957
C2	1.5287		1.5199	2.3864	2.1748	2.1750	2.1723	1.0963	1.0972	2.1575	2.1569	3.2233
C3	2.5421	1.5199		1.4227	3.4900	2.8042	2.8097	2.1376	2.1303	1.0997	1.0982	1.9552
O4	2.9387	2.3864	1.4227		3.9261	3.3418	2.6398	2.6169	3.3220	2.0786	2.0775	0.9531
H5	1.0948	2.1748	3.4900	3.9261		1.7711	1.7732	2.5097	2.5059	3.7769	4.3133	4.8241
H6	1.0965	2.1750	2.8042	3.3418	1.7711		1.7722	3.0799	2.5216	2.5885	3.7901	4.0374
H7	1.0932	2.1723	2.8097	2.6398	1.7732	1.7722		2.5186	3.0776	3.1394	3.8209	3.4803
H8	2.1653	1.0963	2.1376	2.6169	2.5097	3.0799	2.5186		1.7649	3.0537	2.4755	3.4961
H9	2.1659	1.0972	2.1303	3.3220	2.5059	2.5216	3.0776	1.7649		2.4874	2.4269	4.0503
H10	2.7763	2.1575	1.0997	2.0786	3.7769	2.5885	3.1394	3.0537	2.4874		1.7792	2.3218
H11	3.4860	2.1569	1.0982	2.0775	4.3133	3.7901	3.8209	2.4755	2.4269	1.7792		2.3341
H12	3.7957	3.2233	1.9552	0.9531	4.8241	4.0374	3.4803	3.4961	4.0503	2.3218	2.3341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.995	C1	C2	H8	110.066
C1	C2	H9	110.055	C2	C1	H5	110.902
C2	C1	H6	110.818	C2	C1	H7	110.805
C2	C3	O4	108.337	C2	C3	H10	109.861
C2	C3	H11	109.894	C3	C2	H8	108.501
C3	C2	H9	107.885	C3	O4	H12	109.163
O4	C3	H10	110.331	O4	C3	H11	110.327
H5	C1	H6	107.853	H5	C1	H7	108.278
H6	C1	H7	108.069	H8	C2	H9	107.141
H10	C3	H11	108.089

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

using model chemistry: CISD/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: CISD/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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