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	hartrees
Energy at 0K	-194.035779
Energy at 298.15K
HF Energy	-193.189933
Nuclear repulsion energy	132.845509

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.519	0.129
C2	-0.634	0.646	-0.292
C3	0.763	0.547	0.296
O4	1.373	-0.636	-0.220
H5	-2.521	-0.437	-0.318
H6	-1.649	-0.540	1.216
H7	-1.088	-1.468	-0.178
H8	-0.546	0.679	-1.382
H9	-1.073	1.597	0.025
H10	0.699	0.504	1.391
H11	1.347	1.434	0.024
H12	2.238	-0.722	0.187

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5283	2.5330	2.9249	1.0917	1.0938	1.0903	2.1645	2.1666	2.7568	3.4780	3.7725
C2	1.5283		1.5192	2.3824	2.1761	2.1709	2.1656	1.0938	1.0944	2.1522	2.1556	3.2171
C3	2.5330	1.5192		1.4271	3.4831	2.8014	2.7775	2.1328	2.1330	1.0982	1.0965	1.9484
O4	2.9249	2.3824	1.4271		3.9004	3.3479	2.5990	2.6004	3.3211	2.0857	2.0843	0.9601
H5	1.0917	2.1761	3.4831	3.9004		1.7673	1.7704	2.5057	2.5197	3.7649	4.3108	4.7943
H6	1.0938	2.1709	2.8014	3.3479	1.7673		1.7666	3.0746	2.5128	2.5755	3.7810	4.0255
H7	1.0903	2.1656	2.7775	2.5990	1.7704	1.7666		2.5208	3.0716	3.0897	3.7945	3.4289
H8	2.1645	1.0938	2.1328	2.6004	2.5057	3.0746	2.5208		1.7607	3.0454	2.4768	3.4897
H9	2.1666	1.0944	2.1330	3.3211	2.5197	2.5128	3.0716	1.7607		2.4908	2.4264	4.0459
H10	2.7568	2.1522	1.0982	2.0857	3.7649	2.5755	3.0897	3.0454	2.4908		1.7763	2.3067
H11	3.4780	2.1556	1.0965	2.0843	4.3108	3.7810	3.7945	2.4768	2.4264	1.7763		2.3384
H12	3.7725	3.2171	1.9484	0.9601	4.7943	4.0255	3.4289	3.4897	4.0459	2.3067	2.3384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.435	C1	C2	H8	110.167
C1	C2	H9	110.304	C2	C1	H5	111.222
C2	C1	H6	110.679	C2	C1	H7	110.467
C2	C3	O4	107.875	C2	C3	H10	109.573
C2	C3	H11	109.942	C3	C2	H8	108.312
C3	C2	H9	108.297	C3	O4	H12	107.803
O4	C3	H10	110.690	O4	C3	H11	110.686
H5	C1	H6	107.930	H5	C1	H7	108.462
H6	C1	H7	107.970	H8	C2	H9	107.154
H10	C3	H11	108.073

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

using model chemistry: QCISD(T)/cc-pVTZ

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: QCISD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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