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	hartrees
Energy at 0K	-194.026906
Energy at 298.15K
HF Energy	-193.187126
Nuclear repulsion energy	132.744998

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.518	0.129
C2	-0.633	0.645	-0.294
C3	0.763	0.546	0.298
O4	1.376	-0.635	-0.218
H5	-2.528	-0.424	-0.310
H6	-1.646	-0.544	1.218
H7	-1.105	-1.471	-0.188
H8	-0.544	0.676	-1.385
H9	-1.071	1.598	0.022
H10	0.701	0.498	1.394
H11	1.351	1.432	0.026
H12	2.248	-0.723	0.170

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5293	2.5358	2.9311	1.0926	1.0945	1.0912	2.1666	2.1679	2.7602	3.4823	3.7865
C2	1.5293		1.5197	2.3828	2.1758	2.1729	2.1698	1.0951	1.0957	2.1564	2.1586	3.2232
C3	2.5358	1.5197		1.4267	3.4850	2.7996	2.7918	2.1346	2.1327	1.0991	1.0974	1.9577
O4	2.9311	2.3828	1.4267		3.9107	3.3468	2.6181	2.6007	3.3212	2.0827	2.0814	0.9594
H5	1.0926	2.1758	3.4850	3.9107		1.7684	1.7705	2.5103	2.5142	3.7660	4.3137	4.8100
H6	1.0945	2.1729	2.7996	3.3468	1.7684		1.7684	3.0779	2.5187	2.5737	3.7821	4.0367
H7	1.0912	2.1698	2.7918	2.6181	1.7705	1.7684		2.5210	3.0757	3.1047	3.8085	3.4545
H8	2.1666	1.0951	2.1346	2.6007	2.5103	3.0779	2.5210		1.7627	3.0501	2.4806	3.4891
H9	2.1679	1.0957	2.1327	3.3212	2.5142	2.5187	3.0757	1.7627		2.4967	2.4281	4.0534
H10	2.7602	2.1564	1.0991	2.0827	3.7660	2.5737	3.1047	3.0501	2.4967		1.7795	2.3200
H11	3.4823	2.1586	1.0974	2.0814	4.3137	3.7821	3.8085	2.4806	2.4281	1.7795		2.3391
H12	3.7865	3.2232	1.9577	0.9594	4.8100	4.0367	3.4545	3.4891	4.0534	2.3200	2.3391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.541	C1	C2	H8	110.197
C1	C2	H9	110.258	C2	C1	H5	111.071
C2	C1	H6	110.726	C2	C1	H7	110.677
C2	C3	O4	107.894	C2	C3	H10	109.816
C2	C3	H11	110.086	C3	C2	H8	108.353
C3	C2	H9	108.164	C3	O4	H12	108.676
O4	C3	H10	110.412	O4	C3	H11	110.414
H5	C1	H6	107.905	H5	C1	H7	108.336
H6	C1	H7	108.011	H8	C2	H9	107.149
H10	C3	H11	108.222

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

using model chemistry: QCISD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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