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	hartrees
Energy at 0K	-344.639533
Energy at 298.15K
HF Energy	-343.470005
Nuclear repulsion energy	318.415266

Atom	x (Å)	y (Å)
C1	0.000	0.576
C2	-1.052	-0.365
C3	-0.757	-1.736
C4	0.585	-2.170
C5	1.634	-1.234
C6	1.339	0.142
C7	-0.294	2.042
O8	-1.415	2.523
H9	0.607	2.702
H10	-2.085	-0.006
H11	-1.568	-2.471
H12	0.811	-3.241
H13	2.674	-1.573
H14	2.148	0.880

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4115	2.4325	2.8075	2.4382	1.4072	1.4951	2.4067	2.2113	2.1645	3.4263	3.9020	3.4306	2.1697
C2	1.4115		1.4021	2.4371	2.8233	2.4440	2.5236	2.9105	3.4872	1.0936	2.1679	3.4268	3.9172	3.4342
C3	2.4325	1.4021		1.4111	2.4436	2.8139	3.8059	4.3090	4.6429	2.1810	1.0941	2.1738	3.4352	3.9097
C4	2.8075	2.4371	1.4111		1.4059	2.4315	4.3025	5.1012	4.8723	3.4375	2.1741	1.0945	2.1723	3.4273
C5	2.4382	2.8233	2.4436	1.4059		1.4069	3.8007	4.8381	4.0678	3.9167	3.4326	2.1694	1.0939	2.1755
C6	1.4072	2.4440	2.8139	2.4315	1.4069		2.5048	3.6401	2.6629	3.4268	3.9081	3.4237	2.1736	1.0957
C7	1.4951	2.5236	3.8059	4.3025	3.8007	2.5048		1.2201	1.1166	2.7203	4.6890	5.3970	4.6771	2.7041
O8	2.4067	2.9105	4.3090	5.1012	4.8381	3.6401	1.2201		2.0297	2.6154	4.9958	6.1786	5.7876	3.9236
H9	2.2113	3.4872	4.6429	4.8723	4.0678	2.6629	1.1166	2.0297		3.8180	5.6115	5.9467	4.7490	2.3866
H10	2.1645	1.0936	2.1810	3.4375	3.9167	3.4268	2.7203	2.6154	3.8180		2.5190	4.3423	5.0106	4.3249
H11	3.4263	2.1679	1.0941	2.1741	3.4326	3.9081	4.6890	4.9958	5.6115	2.5190		2.5005	4.3358	5.0038
H12	3.9020	3.4268	2.1738	1.0945	2.1694	3.4237	5.3970	6.1786	5.9467	4.3423	2.5005		2.5004	4.3326
H13	3.4306	3.9172	3.4352	2.1723	1.0939	2.1736	4.6771	5.7876	4.7490	5.0106	4.3358	2.5004		2.5091
H14	2.1697	3.4342	3.9097	3.4273	2.1755	1.0957	2.7041	3.9236	2.3866	4.3249	5.0038	4.3326	2.5091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.661	C1	C2	H10	118.997
C1	C6	C5	120.087	C1	C6	H14	119.675
C1	C7	O8	124.535	C1	C7	H9	114.936
C2	C1	C6	120.234	C2	C1	C7	120.481
C2	C3	C4	120.064	C2	C3	H11	120.060
C3	C2	H10	121.342	C3	C4	C5	120.322
C3	C4	H12	119.826	C4	C3	H11	119.876
C4	C5	C6	119.632	C4	C5	H13	120.164
C5	C4	H12	119.852	C5	C6	H14	120.237
C6	C1	C7	119.286	C6	C5	H13	120.204
O8	C7	H9	120.529

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD/aug-cc-pVDZ

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 C6H5CHO (benzaldehyde)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)