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	hartrees
Energy at 0K	-194.021777
Energy at 298.15K
HF Energy	-193.193394
Nuclear repulsion energy	130.619971

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	1.219	0.000
C2	0.000	0.742	0.000
C3	0.096	-0.770	0.000
O4	1.474	-1.124	0.000
H5	-1.498	2.309	0.000
H6	-1.982	0.861	0.883
H7	-1.982	0.861	-0.883
H8	0.527	1.123	0.878
H9	0.527	1.123	-0.878
H10	-0.407	-1.176	0.886
H11	-0.407	-1.176	-0.886
H12	1.542	-2.081	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5244	2.5185	3.7452	1.0904	1.0925	1.0925	2.1634	2.1634	2.7578	2.7578	4.4532
C2	1.5244		1.5155	2.3780	2.1677	2.1731	2.1731	1.0926	1.0926	2.1516	2.1516	3.2168
C3	2.5185	1.5155		1.4220	3.4674	2.7856	2.7856	2.1310	2.1310	1.0968	1.0968	1.9513
O4	3.7452	2.3780	1.4220		4.5406	4.0819	4.0819	2.5917	2.5917	2.0796	2.0796	0.9592
H5	1.0904	2.1677	3.4674	4.5406		1.7635	1.7635	2.5058	2.5058	3.7573	3.7573	5.3397
H6	1.0925	2.1731	2.7856	4.0819	1.7635		1.7653	2.5231	3.0767	2.5746	3.1236	4.6747
H7	1.0925	2.1731	2.7856	4.0819	1.7635	1.7653		3.0767	2.5231	3.1236	2.5746	4.6747
H8	2.1634	1.0926	2.1310	2.5917	2.5058	2.5231	3.0767		1.7560	2.4814	3.0446	3.4737
H9	2.1634	1.0926	2.1310	2.5917	2.5058	3.0767	2.5231	1.7560		3.0446	2.4814	3.4737
H10	2.7578	2.1516	1.0968	2.0796	3.7573	2.5746	3.1236	2.4814	3.0446		1.7722	2.3245
H11	2.7578	2.1516	1.0968	2.0796	3.7573	3.1236	2.5746	3.0446	2.4814	1.7722		2.3245
H12	4.4532	3.2168	1.9513	0.9592	5.3397	4.6747	4.6747	3.4737	3.4737	2.3245	2.3245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.891	C1	C2	H8	110.427
C1	C2	H9	110.427	C2	C1	H5	110.908
C2	C1	H6	111.215	C2	C1	H7	111.215
C2	C3	O4	108.055	C2	C3	H10	109.863
C2	C3	H11	109.863	C3	C2	H8	108.497
C3	C2	H9	108.497	C3	O4	H12	108.493
O4	C3	H10	110.642	O4	C3	H11	110.642
H5	C1	H6	107.777	H5	C1	H7	107.777
H6	C1	H7	107.789	H8	C2	H9	106.943
H10	C3	H11	107.780

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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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