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	hartrees
Energy at 0K	-343.686666
Energy at 298.15K
HF Energy	-343.686666
Nuclear repulsion energy	319.908290

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'	3215	3104	15.43	249.33	0.10	0.19
2	A'	3205	3095	13.55	22.30	0.44	0.61
3	A'	3195	3086	8.98	83.40	0.73	0.84
4	A'	3184	3075	1.04	69.19	0.73	0.84
5	A'	3170	3061	5.09	47.77	0.47	0.64
6	A'	2907	2808	145.35	123.77	0.30	0.47
7	A'	1684	1626	107.75	42.68	0.32	0.48
8	A'	1622	1566	25.94	78.70	0.53	0.69
9	A'	1603	1548	26.94	24.52	0.49	0.66
10	A'	1533	1480	0.13	1.18	0.26	0.42
11	A'	1502	1450	16.73	2.63	0.27	0.43
12	A'	1429	1380	1.43	4.15	0.52	0.68
13	A'	1368	1321	14.73	2.30	0.74	0.85
14	A'	1338	1292	4.30	0.38	0.56	0.72
15	A'	1237	1195	25.91	10.07	0.40	0.57
16	A'	1225	1183	1.97	5.71	0.66	0.80
17	A'	1209	1167	56.20	16.84	0.22	0.36
18	A'	1107	1069	5.53	0.43	0.54	0.70
19	A'	1050	1014	4.59	0.06	0.54	0.70
20	A'	1026	991	0.26	35.61	0.12	0.21
21	A'	840	811	29.63	12.12	0.16	0.28
22	A'	666	643	20.67	3.35	0.45	0.62
23	A'	644	621	1.17	4.80	0.75	0.86
24	A'	442	427	0.04	6.39	0.35	0.52
25	A'	212	205	8.31	0.54	0.59	0.74
26	A"	1065	1029	1.96	7.24	0.75	0.86
27	A"	1039	1003	0.04	0.24	0.75	0.86
28	A"	1018	983	0.15	0.01	0.75	0.86
29	A"	959	926	1.58	0.95	0.75	0.86
30	A"	882	852	0.13	5.34	0.75	0.86
31	A"	778	751	43.19	2.11	0.75	0.86
32	A"	726	702	52.94	0.40	0.75	0.86
33	A"	475	459	10.69	0.58	0.75	0.86
34	A"	424	409	0.00	0.04	0.75	0.86
35	A"	256	247	8.82	1.20	0.75	0.86
36	A"	140	135	1.65	2.89	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.581
C2	-1.015	-0.389
C3	-0.683	-1.742
C4	0.667	-2.128
C5	1.682	-1.161
C6	1.348	0.196
C7	-0.383	2.009
O8	-1.557	2.416
H9	0.482	2.702
H10	-2.045	-0.045
H11	-1.462	-2.497
H12	0.928	-3.182
H13	2.723	-1.468
H14	2.125	0.957

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4041	2.4217	2.7901	2.4220	1.4024	1.4777	2.4063	2.1744	2.1388	3.4082	3.8757	3.4080	2.1584
C2	1.4041		1.3935	2.4197	2.8057	2.4349	2.4793	2.8568	3.4338	1.0856	2.1555	3.4022	3.8907	3.4167
C3	2.4217	1.3935		1.4042	2.4354	2.8078	3.7627	4.2492	4.5939	2.1758	1.0851	2.1602	3.4168	3.8952
C4	2.7901	2.4197	1.4042		1.4016	2.4218	4.2677	5.0591	4.8331	3.4195	2.1610	1.0855	2.1589	3.4122
C5	2.4220	2.8057	2.4354	1.4016		1.3978	3.7831	4.8258	4.0451	3.8905	3.4163	2.1568	1.0851	2.1642
C6	1.4024	2.4349	2.8078	2.4218	1.3978		2.5065	3.6562	2.6512	3.4019	3.8928	3.4040	2.1585	1.0875
C7	1.4777	2.4793	3.7627	4.2677	3.7831	2.5065		1.2425	1.1082	2.6421	4.6334	5.3532	4.6620	2.7198
O8	2.4063	2.8568	4.2492	5.0591	4.8258	3.6562	1.2425		2.0582	2.5095	4.9146	6.1244	5.7795	3.9606
H9	2.1744	3.4338	4.5939	4.8331	4.0451	2.6512	1.1082	2.0582		3.7322	5.5506	5.9003	4.7340	2.3969
H10	2.1388	1.0856	2.1758	3.4195	3.8905	3.4019	2.6421	2.5095	3.7322		2.5205	4.3213	4.9756	4.2891
H11	3.4082	2.1555	1.0851	2.1610	3.4163	3.8928	4.6334	4.9146	5.5506	2.5205		2.4856	4.3096	4.9802
H12	3.8757	3.4022	2.1602	1.0855	2.1568	3.4040	5.3532	6.1244	5.9003	4.3213	2.4856		2.4818	4.3086
H13	3.4080	3.8907	3.4168	2.1589	1.0851	2.1585	4.6620	5.7795	4.7340	4.9756	4.3096	2.4818		2.4978
H14	2.1584	3.4167	3.8952	3.4122	2.1642	1.0875	2.7198	3.9606	2.3969	4.2891	4.9802	4.3086	2.4978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.909	C1	C2	H10	117.855
C1	C6	C5	119.752	C1	C6	H14	119.658
C1	C7	O8	124.175	C1	C7	H9	113.698
C2	C1	C6	120.360	C2	C1	C7	118.681
C2	C3	C4	119.736	C2	C3	H11	120.325
C3	C2	H10	122.236	C3	C4	C5	120.450
C3	C4	H12	119.825	C4	C3	H11	119.939
C4	C5	C6	119.793	C4	C5	H13	119.961
C5	C4	H12	119.726	C5	C6	H14	120.591
C6	C1	C7	120.959	C6	C5	H13	120.245
O8	C7	H9	122.127

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: TPSSh/3-21G*

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	-0.134
2	C	-0.174
3	C	-0.210
4	C	-0.198
5	C	-0.207
6	C	-0.206
7	C	0.266
8	O	-0.438
9	H	0.175
10	H	0.241
11	H	0.222
12	H	0.223
13	H	0.221
14	H	0.219

	x	y	z	Total
	2.247	-2.190	0.000	3.138
CHELPG
AIM
ESP

	x	y	z
x	12.033	-1.180	0.000
y	-1.180	14.132	0.000
z	0.000	0.000	2.874

<r²>	262.305
(<r²>)^1/2	16.196

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)