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	hartrees
Energy at 0K	-345.245111
Energy at 298.15K
HF Energy	-344.876141
Nuclear repulsion energy	319.879028

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'	3233	3099	7.63	221.59	0.12	0.21
2	A'	3227	3093	11.74	102.59	0.14	0.25
3	A'	3216	3083	12.70	87.90	0.75	0.86
4	A'	3204	3071	1.19	91.98	0.69	0.82
5	A'	3193	3061	4.34	47.61	0.44	0.61
6	A'	2916	2795	134.87	149.07	0.28	0.44
7	A'	1774	1700	200.39	69.68	0.36	0.53
8	A'	1658	1589	21.87	71.00	0.53	0.69
9	A'	1641	1573	11.73	9.78	0.53	0.69
10	A'	1524	1460	0.78	1.26	0.28	0.44
11	A'	1486	1424	12.50	1.62	0.26	0.41
12	A'	1419	1360	7.19	3.90	0.60	0.75
13	A'	1392	1334	6.24	0.57	0.75	0.86
14	A'	1328	1273	15.62	1.78	0.48	0.64
15	A'	1235	1184	56.80	24.89	0.25	0.40
16	A'	1182	1133	11.84	5.96	0.22	0.36
17	A'	1176	1128	2.28	7.62	0.69	0.82
18	A'	1098	1052	5.53	0.67	0.26	0.41
19	A'	1045	1002	2.08	11.82	0.10	0.18
20	A'	1015	972	0.40	23.48	0.09	0.17
21	A'	842	807	30.65	10.00	0.15	0.26
22	A'	659	631	21.07	3.25	0.35	0.52
23	A'	625	599	0.54	5.34	0.75	0.86
24	A'	441	423	0.15	5.58	0.35	0.52
25	A'	220	211	7.27	0.58	0.54	0.70
26	A"	1034	991	0.07	6.27	0.75	0.86
27	A"	1006	964	0.01	0.05	0.75	0.86
28	A"	991	950	0.06	0.08	0.75	0.86
29	A"	941	902	1.08	0.74	0.75	0.86
30	A"	870	834	0.03	3.99	0.75	0.86
31	A"	760	729	44.24	1.10	0.75	0.86
32	A"	695	666	14.35	0.13	0.75	0.86
33	A"	469	450	5.61	0.34	0.75	0.86
34	A"	418	400	0.05	0.01	0.75	0.86
35	A"	243	233	6.45	1.21	0.75	0.86
36	A"	126	120	3.14	2.70	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.038	-0.370
C3	-0.736	-1.731
C4	0.603	-2.152
C5	1.640	-1.212
C6	1.338	0.154
C7	-0.318	2.027
O8	-1.445	2.486
H9	0.578	2.698
H10	-2.069	-0.012
H11	-1.539	-2.471
H12	0.837	-3.219
H13	2.680	-1.544
H14	2.139	0.898

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4055	2.4232	2.7959	2.4275	1.4034	1.4840	2.3936	2.1977	2.1516	3.4147	3.8879	3.4180	2.1628
C2	1.4055		1.3948	2.4235	2.8080	2.4331	2.5029	2.8840	3.4674	1.0911	2.1598	3.4113	3.8995	3.4207
C3	2.4232	1.3948		1.4036	2.4322	2.8021	3.7817	4.2761	4.6199	2.1758	1.0917	2.1651	3.4210	3.8954
C4	2.7959	2.4235	1.4036		1.4002	2.4203	4.2799	5.0703	4.8505	3.4239	2.1655	1.0919	2.1643	3.4148
C5	2.4275	2.8080	2.4322	1.4002		1.3985	3.7848	4.8158	4.0515	3.8988	3.4193	2.1619	1.0915	2.1674
C6	1.4034	2.4331	2.8021	2.4203	1.3985		2.5002	3.6310	2.6554	3.4110	3.8938	3.4096	2.1640	1.0933
C7	1.4840	2.5029	3.7817	4.2799	3.7848	2.5002		1.2174	1.1189	2.6882	4.6607	5.3719	4.6624	2.7040
O8	2.3936	2.8840	4.2761	5.0703	4.8158	3.6310	1.2174		2.0345	2.5743	4.9571	6.1443	5.7667	3.9205
H9	2.1977	3.4674	4.6199	4.8505	4.0515	2.6554	1.1189	2.0345		3.7884	5.5853	5.9227	4.7340	2.3830
H10	2.1516	1.0911	2.1758	3.4239	3.8988	3.4110	2.6882	2.5743	3.7884		2.5152	4.3281	4.9902	4.3054
H11	3.4147	2.1598	1.0917	2.1655	3.4193	3.8938	4.6607	4.9571	5.5853	2.5152		2.4911	4.3196	4.9871
H12	3.8879	3.4113	2.1651	1.0919	2.1619	3.4096	5.3719	6.1443	5.9227	4.3281	2.4911		2.4906	4.3174
H13	3.4180	3.8995	3.4210	2.1643	1.0915	2.1640	4.6624	5.7667	4.7340	4.9902	4.3196	2.4906		2.5004
H14	2.1628	3.4207	3.8954	3.4148	2.1674	1.0933	2.7040	3.9205	2.3830	4.3054	4.9871	4.3174	2.5004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.839	C1	C2	H10	118.496
C1	C6	C5	120.081	C1	C6	H14	119.543
C1	C7	O8	124.473	C1	C7	H9	114.470
C2	C1	C6	120.043	C2	C1	C7	120.013
C2	C3	C4	119.998	C2	C3	H11	120.103
C3	C2	H10	121.666	C3	C4	C5	120.328
C3	C4	H12	119.843	C4	C3	H11	119.899
C4	C5	C6	119.712	C4	C5	H13	120.091
C5	C4	H12	119.829	C5	C6	H14	120.376
C6	C1	C7	119.944	C6	C5	H13	120.198
O8	C7	H9	121.057

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)