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	hartrees
Energy at 0K	-343.298071
Energy at 298.15K
HF Energy	-343.298071
Nuclear repulsion energy	322.641471

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'	3401	3071	8.97	170.46	0.12	0.21
2	A'	3390	3061	19.21	103.16	0.12	0.21
3	A'	3377	3050	21.52	70.30	0.75	0.86
4	A'	3363	3036	3.36	82.68	0.72	0.84
5	A'	3351	3025	7.42	47.06	0.49	0.66
6	A'	3208	2897	86.86	101.66	0.30	0.46
7	A'	1892	1709	265.32	92.13	0.32	0.48
8	A'	1809	1634	22.68	88.41	0.54	0.70
9	A'	1781	1608	21.30	13.41	0.56	0.72
10	A'	1677	1514	2.21	0.47	0.26	0.42
11	A'	1631	1473	17.58	1.74	0.27	0.43
12	A'	1558	1407	10.40	3.46	0.63	0.77
13	A'	1492	1347	16.95	2.84	0.65	0.79
14	A'	1392	1257	13.81	2.72	0.25	0.41
15	A'	1343	1213	44.93	21.13	0.29	0.45
16	A'	1318	1190	20.60	10.83	0.19	0.31
17	A'	1288	1163	4.25	9.08	0.75	0.86
18	A'	1202	1086	2.40	0.37	0.35	0.52
19	A'	1141	1031	2.24	0.44	0.20	0.34
20	A'	1113	1005	0.79	37.99	0.12	0.22
21	A'	909	821	34.14	11.83	0.19	0.31
22	A'	719	649	38.33	2.89	0.38	0.55
23	A'	700	632	0.87	5.56	0.75	0.86
24	A'	486	439	0.12	4.94	0.32	0.49
25	A'	244	220	11.82	1.35	0.58	0.73
26	A"	1198	1081	0.20	2.85	0.75	0.86
27	A"	1163	1050	0.37	0.14	0.75	0.86
28	A"	1157	1045	1.52	8.42	0.75	0.86
29	A"	1085	980	1.80	0.37	0.75	0.86
30	A"	995	899	0.05	2.85	0.75	0.86
31	A"	869	785	69.61	1.00	0.75	0.86
32	A"	792	715	41.57	0.30	0.75	0.86
33	A"	528	477	10.16	0.21	0.75	0.86
34	A"	470	424	0.22	0.06	0.75	0.86
35	A"	261	235	13.38	2.82	0.75	0.86
36	A"	130	118	10.68	1.46	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.030	-0.366
C3	-0.735	-1.718
C4	0.591	-2.138
C5	1.621	-1.209
C6	1.323	0.145
C7	-0.300	2.012
O8	-1.424	2.481
H9	0.559	2.676
H10	-2.046	-0.023
H11	-1.527	-2.441
H12	0.818	-3.187
H13	2.643	-1.536
H14	2.118	0.869

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3934	2.4044	2.7740	2.4082	1.3904	1.4714	2.3814	2.1769	2.1306	3.3773	3.8470	3.3802	2.1384
C2	1.3934		1.3835	2.4022	2.7824	2.4087	2.4881	2.8740	3.4322	1.0721	2.1330	3.3729	3.8548	3.3818
C3	2.4044	1.3835		1.3909	2.4101	2.7759	3.7552	4.2547	4.5798	2.1431	1.0725	2.1380	3.3821	3.8505
C4	2.7740	2.4022	1.3909		1.3875	2.3982	4.2454	5.0395	4.8141	3.3810	2.1393	1.0731	2.1382	3.3728
C5	2.4082	2.7824	2.4101	1.3875		1.3865	3.7507	4.7838	4.0270	3.8543	3.3804	2.1350	1.0724	2.1365
C6	1.3904	2.4087	2.7759	2.3982	1.3865		2.4742	3.6056	2.6431	3.3735	3.8483	3.3705	2.1369	1.0747
C7	1.4714	2.4881	3.7552	4.2454	3.7507	2.4742		1.2172	1.0857	2.6812	4.6188	5.3184	4.6097	2.6745
O8	2.3814	2.8740	4.2547	5.0395	4.7838	3.6056	1.2172		1.9924	2.5797	4.9226	6.0953	5.7155	3.8907
H9	2.1769	3.4322	4.5798	4.8141	4.0270	2.6431	1.0857	1.9924		3.7508	5.5252	5.8685	4.6985	2.3857
H10	2.1306	1.0721	2.1431	3.3810	3.8543	3.3735	2.6812	2.5797	3.7508		2.4732	4.2684	4.9268	4.2581
H11	3.3773	2.1330	1.0725	2.1393	3.3804	3.8483	4.6188	4.9226	5.5252	2.4732		2.4610	4.2664	4.9230
H12	3.8470	3.3729	2.1380	1.0731	2.1350	3.3705	5.3184	6.0953	5.8685	4.2684	2.4610		2.4607	4.2593
H13	3.3802	3.8548	3.3821	2.1382	1.0724	2.1369	4.6097	5.7155	4.6985	4.9268	4.2664	2.4607		2.4615
H14	2.1384	3.3818	3.8505	3.3728	2.1365	1.0747	2.6745	3.8907	2.3857	4.2581	4.9230	4.2593	2.4615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.959	C1	C2	H10	119.001
C1	C6	C5	120.273	C1	C6	H14	119.793
C1	C7	O8	124.412	C1	C7	H9	115.885
C2	C1	C6	119.825	C2	C1	C7	120.538
C2	C3	C4	119.959	C2	C3	H11	120.038
C3	C2	H10	121.039	C3	C4	C5	120.328
C3	C4	H12	119.835	C4	C3	H11	120.003
C4	C5	C6	119.656	C4	C5	H13	120.191
C5	C4	H12	119.837	C5	C6	H14	119.935
C6	C1	C7	119.637	C6	C5	H13	120.153
O8	C7	H9	119.704

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/6-31G

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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Number	Element	Mulliken
1	C	-0.157
2	C	-0.147
3	C	-0.211
4	C	-0.176
5	C	-0.211
6	C	-0.182
7	C	0.334
8	O	-0.526
9	H	0.169
10	H	0.255
11	H	0.212
12	H	0.212
13	H	0.211
14	H	0.219

	x	y	z	Total
	2.914	-2.647	0.000	3.937
CHELPG
AIM
ESP

	x	y	z
x	11.900	-1.145	0.000
y	-1.145	13.311	0.000
z	0.000	0.000	3.347

<r²>	260.238
(<r²>)^1/2	16.132

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)