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	hartrees
Energy at 0K	-192.785238
Energy at 298.15K
HF Energy	-191.999449
Nuclear repulsion energy	116.708336

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.449	0.296
C2	-0.669	-0.365	0.258
C3	-1.828	0.082	-0.222
O4	1.620	-0.300	-0.339
H5	0.425	1.406	-0.212
H6	0.858	0.655	1.337
H7	-0.591	-1.369	0.660
H8	-2.719	-0.531	-0.209
H9	-1.917	1.078	-0.641
H10	2.450	0.161	-0.208

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4964	2.4962	1.4260	1.0946	1.0960	2.1964	3.4841	2.7453	1.9526
C2	1.4964		1.3320	2.3660	2.1333	2.1303	1.0845	2.1092	2.1086	3.1972
C3	2.4962	1.3320		3.4709	2.6128	3.1585	2.1013	1.0815	1.0835	4.2791
O4	1.4260	2.3660	3.4709		2.0864	2.0746	2.6511	4.3469	3.8075	0.9590
H5	1.0946	2.1333	2.6128	2.0864		1.7751	3.0806	3.6922	2.4031	2.3774
H6	1.0960	2.1303	3.1585	2.0746	1.7751		2.5796	4.0734	3.4339	2.2733
H7	2.1964	1.0845	2.1013	2.6511	3.0806	2.5796		2.4470	3.0720	3.5133
H8	3.4841	2.1092	1.0815	4.3469	3.6922	4.0734	2.4470		1.8484	5.2154
H9	2.7453	2.1086	1.0835	3.8075	2.4031	3.4339	3.0720	1.8484		4.4834
H10	1.9526	3.1972	4.2791	0.9590	2.3774	2.2733	3.5133	5.2154	4.4834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.800	C1	C2	H7	115.723
C1	O4	H10	108.311	C2	C1	O4	108.088
C2	C1	H5	109.880	C2	C1	H6	109.549
C2	C3	H8	121.488	C2	C3	H9	121.268
C3	C2	H7	120.475	O4	C1	H5	111.057
O4	C1	H6	110.003	H5	C1	H6	108.256
H8	C3	H9	117.244

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

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 C3H6O (2-Propen-1-ol)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆O (2-Propen-1-ol)