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	hartrees
Energy at 0K	-344.880290
Energy at 298.15K
HF Energy	-343.558997
Nuclear repulsion energy	321.365144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3240	3083	8.33	288.48	0.10	0.17
2	A'	3234	3077	6.20	20.86	0.47	0.64
3	A'	3225	3068	4.64	78.73	0.73	0.84
4	A'	3214	3058	0.64	67.42	0.71	0.83
5	A'	3202	3047	2.82	47.91	0.37	0.54
6	A'	2956	2812	100.95	134.77	0.25	0.40
7	A'	1743	1659	171.34	96.28	0.33	0.50
8	A'	1647	1567	13.92	57.62	0.54	0.70
9	A'	1632	1553	9.30	10.78	0.54	0.70
10	A'	1523	1449	0.68	1.87	0.31	0.48
11	A'	1485	1413	10.68	2.08	0.19	0.32
12	A'	1474	1403	2.58	1.57	0.59	0.74
13	A'	1418	1349	7.75	2.01	0.31	0.47
14	A'	1332	1268	13.62	1.58	0.37	0.54
15	A'	1240	1180	55.65	30.40	0.21	0.34
16	A'	1190	1133	8.13	5.31	0.21	0.35
17	A'	1184	1127	1.24	4.88	0.70	0.82
18	A'	1100	1047	4.32	0.64	0.17	0.29
19	A'	1044	994	2.51	12.53	0.06	0.11
20	A'	1012	962	0.70	31.01	0.06	0.11
21	A'	840	799	33.29	11.15	0.13	0.23
22	A'	655	623	18.51	3.92	0.29	0.45
23	A'	617	587	0.58	4.88	0.75	0.86
24	A'	437	416	0.39	4.88	0.27	0.43
25	A'	215	204	7.50	0.72	0.50	0.67
26	A"	1017	967	1.22	2.62	0.75	0.86
27	A"	967	920	0.02	0.02	0.75	0.86
28	A"	955	909	0.03	0.15	0.75	0.86
29	A"	916	871	0.98	0.06	0.75	0.86
30	A"	862	820	0.01	0.01	0.75	0.86
31	A"	748	711	77.20	0.09	0.75	0.86
32	A"	630	599	1.97	0.03	0.75	0.86
33	A"	456	434	6.74	0.12	0.75	0.86
34	A"	407	388	0.06	0.02	0.75	0.86
35	A"	231	220	7.17	0.95	0.75	0.86
36	A"	110	104	4.45	1.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.042	-0.362
C3	-0.749	-1.719
C4	0.580	-2.150
C5	1.619	-1.221
C6	1.328	0.140
C7	-0.289	2.019
O8	-1.406	2.501
H9	0.606	2.668
H10	-2.062	-0.001
H11	-1.550	-2.446
H12	0.803	-3.208
H13	2.646	-1.558
H14	2.126	0.873

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3978	2.4084	2.7807	2.4141	1.3961	1.4784	2.3890	2.1846	2.1397	3.3905	3.8622	3.3956	2.1476
C2	1.3978		1.3890	2.4145	2.7968	2.4233	2.4973	2.8857	3.4494	1.0816	2.1451	3.3926	3.8779	3.4006
C3	2.4084	1.3890		1.3971	2.4200	2.7882	3.7669	4.2712	4.5923	2.1624	1.0813	2.1511	3.3994	3.8715
C4	2.7807	2.4145	1.3971		1.3937	2.4094	4.2590	5.0572	4.8185	3.4055	2.1505	1.0815	2.1497	3.3958
C5	2.4141	2.7968	2.4200	1.3937		1.3921	3.7607	4.7964	4.0194	3.8781	3.3975	2.1478	1.0812	2.1551
C6	1.3961	2.4233	2.7882	2.4094	1.3921		2.4795	3.6125	2.6294	3.3935	3.8696	3.3893	2.1496	1.0834
C7	1.4784	2.4973	3.7669	4.2590	3.7607	2.4795		1.2162	1.1056	2.6881	4.6398	5.3405	4.6276	2.6732
O8	2.3890	2.8857	4.2712	5.0572	4.7964	3.6125	1.2162		2.0188	2.5868	4.9490	6.1218	5.7356	3.8889
H9	2.1846	3.4494	4.5923	4.8185	4.0194	2.6294	1.1056	2.0188		3.7743	5.5502	5.8799	4.6932	2.3522
H10	2.1397	1.0816	2.1624	3.4055	3.8781	3.3935	2.6881	2.5868	3.7743		2.4977	4.3007	4.9592	4.2784
H11	3.3905	2.1451	1.0813	2.1505	3.3975	3.8696	4.6398	4.9490	5.5502	2.4977		2.4739	4.2894	4.9529
H12	3.8622	3.3926	2.1511	1.0815	2.1478	3.3893	5.3405	6.1218	5.8799	4.3007	2.4739		2.4738	4.2905
H13	3.3956	3.8779	3.3994	2.1497	1.0812	2.1496	4.6276	5.7356	4.6932	4.9592	4.2894	2.4738		2.4864
H14	2.1476	3.4006	3.8715	3.3958	2.1551	1.0834	2.6732	3.8889	2.3522	4.2784	4.9529	4.2905	2.4864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.588	C1	C2	H10	118.755
C1	C6	C5	119.961	C1	C6	H14	119.496
C1	C7	O8	124.608	C1	C7	H9	114.668
C2	C1	C6	120.313	C2	C1	C7	120.497
C2	C3	C4	120.141	C2	C3	H11	120.019
C3	C2	H10	121.657	C3	C4	C5	120.257
C3	C4	H12	119.881	C4	C3	H11	119.840
C4	C5	C6	119.741	C4	C5	H13	120.065
C5	C4	H12	119.862	C5	C6	H14	120.543
C6	C1	C7	119.191	C6	C5	H13	120.194
O8	C7	H9	120.724

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)