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	hartrees
Energy at 0K	-344.699241
Energy at 298.15K
HF Energy	-343.495373
Nuclear repulsion energy	319.180020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3188	3069
2	A'	3180	3061
3	A'	3170	3051
4	A'	3158	3040
5	A'	3147	3029
6	A'	2908	2799
7	A'	1764	1698
8	A'	1645	1583
9	A'	1627	1567
10	A'	1521	1464
11	A'	1480	1425
12	A'	1419	1366
13	A'	1342	1292
14	A'	1325	1275
15	A'	1221	1176
16	A'	1190	1145
17	A'	1178	1134
18	A'	1095	1054
19	A'	1036	997
20	A'	1000	962
21	A'	830	799
22	A'	653	628
23	A'	619	596
24	A'	436	419
25	A'	219	211
26	A"	998	961
27	A"	879	846
28	A"	863	831
29	A"	847	816
30	A"	817	786
31	A"	712	686
32	A"	462	445
33	A"	428	412
34	A"	388	373
35	A"	224	216
36	A"	112	108

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.042	-0.370
C3	-0.738	-1.736
C4	0.604	-2.160
C5	1.644	-1.216
C6	1.340	0.154
C7	-0.317	2.036
O8	-1.445	2.492
H9	0.568	2.713
H10	-2.073	-0.017
H11	-1.541	-2.473
H12	0.838	-3.225
H13	2.683	-1.546
H14	2.144	0.894

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4088	2.4288	2.8033	2.4331	1.4054	1.4921	2.3983	2.2095	2.1567	3.4183	3.8938	3.4217	2.1667
C2	1.4088		1.3993	2.4316	2.8158	2.4392	2.5127	2.8903	3.4782	1.0898	2.1616	3.4180	3.9060	3.4274
C3	2.4288	1.3993		1.4076	2.4377	2.8092	3.7952	4.2867	4.6368	2.1767	1.0903	2.1678	3.4260	3.9015
C4	2.8033	2.4316	1.4076		1.4035	2.4279	4.2954	5.0829	4.8728	3.4293	2.1686	1.0905	2.1669	3.4197
C5	2.4331	2.8158	2.4377	1.4035		1.4037	3.7975	4.8259	4.0740	3.9054	3.4241	2.1643	1.0902	2.1688
C6	1.4054	2.4392	2.8092	2.4279	1.4037		2.5074	3.6361	2.6729	3.4174	3.8996	3.4162	2.1666	1.0923
C7	1.4921	2.5127	3.7952	4.2954	3.7975	2.5074		1.2164	1.1144	2.7012	4.6722	5.3859	4.6723	2.7128
O8	2.3983	2.8903	4.2867	5.0829	4.8259	3.6361	1.2164		2.0247	2.5863	4.9661	6.1556	5.7744	3.9281
H9	2.2095	3.4782	4.6368	4.8728	4.0740	2.6729	1.1144	2.0247		3.7982	5.5988	5.9441	4.7556	2.4067
H10	2.1567	1.0898	2.1767	3.4293	3.9054	3.4174	2.7012	2.5863	3.7982		2.5132	4.3317	4.9956	4.3139
H11	3.4183	2.1616	1.0903	2.1686	3.4241	3.8996	4.6722	4.9661	5.5988	2.5132		2.4950	4.3246	4.9918
H12	3.8938	3.4180	2.1678	1.0905	2.1643	3.4162	5.3859	6.1556	5.9441	4.3317	2.4950		2.4944	4.3211
H13	3.4217	3.9060	3.4260	2.1669	1.0902	2.1666	4.6723	5.7744	4.7556	4.9956	4.3246	2.4944		2.4992
H14	2.1667	3.4274	3.9015	3.4197	2.1688	1.0923	2.7128	3.9281	2.4067	4.3139	4.9918	4.3211	2.4992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.744	C1	C2	H10	118.795
C1	C6	C5	120.031	C1	C6	H14	119.816
C1	C7	O8	124.304	C1	C7	H9	115.151
C2	C1	C6	120.166	C2	C1	C7	120.013
C2	C3	C4	120.057	C2	C3	H11	119.993
C3	C2	H10	121.461	C3	C4	C5	120.260
C3	C4	H12	119.863	C4	C3	H11	119.950
C4	C5	C6	119.742	C4	C5	H13	120.151
C5	C4	H12	119.877	C5	C6	H14	120.154
C6	C1	C7	119.821	C6	C5	H13	120.107
O8	C7	H9	120.545

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD(T)/6-311G*

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(T)/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)