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	hartrees
Energy at 0K	-345.521297
Energy at 298.15K
HF Energy	-345.521297
Nuclear repulsion energy	321.662445

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'	3206	3087	8.99	231.61	0.13	0.23
2	A'	3200	3081	11.73	83.25	0.17	0.29
3	A'	3190	3072	11.72	85.88	0.75	0.86
4	A'	3178	3061	1.23	85.27	0.70	0.83
5	A'	3167	3050	4.33	47.12	0.44	0.61
6	A'	2888	2781	131.39	148.97	0.29	0.45
7	A'	1800	1734	254.59	77.15	0.37	0.54
8	A'	1656	1595	29.04	78.30	0.52	0.68
9	A'	1639	1579	11.68	8.52	0.52	0.69
10	A'	1523	1466	0.62	1.32	0.29	0.44
11	A'	1487	1432	13.90	1.45	0.27	0.43
12	A'	1417	1364	8.38	2.86	0.64	0.78
13	A'	1372	1321	5.62	0.88	0.72	0.84
14	A'	1332	1283	15.97	1.60	0.46	0.63
15	A'	1230	1185	60.76	23.82	0.25	0.40
16	A'	1185	1141	17.01	6.28	0.15	0.26
17	A'	1182	1138	4.87	7.38	0.61	0.76
18	A'	1102	1061	6.52	0.64	0.21	0.35
19	A'	1047	1008	2.63	12.43	0.09	0.17
20	A'	1017	979	0.41	25.54	0.09	0.16
21	A'	841	810	32.87	9.91	0.15	0.25
22	A'	662	637	23.91	3.13	0.35	0.52
23	A'	627	604	0.50	5.80	0.75	0.86
24	A'	441	425	0.20	5.71	0.35	0.52
25	A'	216	208	7.82	0.64	0.53	0.70
26	A"	1039	1000	0.57	4.50	0.75	0.86
27	A"	1016	979	0.01	0.16	0.75	0.86
28	A"	998	961	0.04	0.13	0.75	0.86
29	A"	943	908	1.40	0.15	0.75	0.86
30	A"	867	835	0.04	0.77	0.75	0.86
31	A"	764	736	48.22	0.23	0.75	0.86
32	A"	707	681	34.52	0.06	0.75	0.86
33	A"	467	449	8.05	0.24	0.75	0.86
34	A"	416	400	0.06	0.01	0.75	0.86
35	A"	240	231	8.24	1.08	0.75	0.86
36	A"	123	118	3.68	2.14	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.036	-0.366
C3	-0.742	-1.720
C4	0.588	-2.144
C5	1.623	-1.215
C6	1.328	0.144
C7	-0.304	2.019
O8	-1.416	2.489
H9	0.592	2.678
H10	-2.060	-0.006
H11	-1.543	-2.451
H12	0.815	-3.205
H13	2.655	-1.549
H14	2.128	0.879

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3981	2.4096	2.7796	2.4142	1.3959	1.4780	2.3831	2.1872	2.1393	3.3949	3.8649	3.3988	2.1502
C2	1.3981		1.3859	2.4084	2.7918	2.4190	2.4947	2.8802	3.4523	1.0847	2.1462	3.3900	3.8766	3.4008
C3	2.4096	1.3859		1.3953	2.4183	2.7853	3.7645	4.2630	4.5959	2.1624	1.0850	2.1518	3.4010	3.8720
C4	2.7796	2.4084	1.3953		1.3917	2.4047	4.2576	5.0482	4.8222	3.4031	2.1527	1.0853	2.1513	3.3934
C5	2.4142	2.7918	2.4183	1.3917		1.3897	3.7643	4.7913	4.0267	3.8762	3.3993	2.1486	1.0848	2.1538
C6	1.3959	2.4190	2.7853	2.4047	1.3897		2.4864	3.6104	2.6392	3.3913	3.8702	3.3880	2.1508	1.0868
C7	1.4780	2.4947	3.7645	4.2576	3.7643	2.4864		1.2075	1.1127	2.6798	4.6388	5.3429	4.6357	2.6860
O8	2.3831	2.8802	4.2630	5.0482	4.7913	3.6104	1.2075		2.0175	2.5766	4.9422	6.1162	5.7346	3.8930
H9	2.1872	3.4523	4.5959	4.8222	4.0267	2.6392	1.1127	2.0175		3.7731	5.5562	5.8876	4.7038	2.3652
H10	2.1393	1.0847	2.1624	3.4031	3.8762	3.3913	2.6798	2.5766	3.7731		2.4996	4.3015	4.9610	4.2804
H11	3.3949	2.1462	1.0850	2.1527	3.3993	3.8702	4.6388	4.9422	5.5562	2.4996		2.4759	4.2939	4.9570
H12	3.8649	3.3900	2.1518	1.0853	2.1486	3.3880	5.3429	6.1162	5.8876	4.3015	2.4759		2.4753	4.2905
H13	3.3988	3.8766	3.4010	2.1513	1.0848	2.1508	4.6357	5.7346	4.7038	4.9610	4.2939	2.4753		2.4852
H14	2.1502	3.4008	3.8720	3.3934	2.1538	1.0868	2.6860	3.8930	2.3652	4.2804	4.9570	4.2905	2.4852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.875	C1	C2	H10	118.458
C1	C6	C5	120.153	C1	C6	H14	119.491
C1	C7	O8	124.794	C1	C7	H9	114.449
C2	C1	C6	119.944	C2	C1	C7	120.283
C2	C3	C4	119.980	C2	C3	H11	120.102
C3	C2	H10	121.667	C3	C4	C5	120.387
C3	C4	H12	119.807	C4	C3	H11	119.918
C4	C5	C6	119.662	C4	C5	H13	120.103
C5	C4	H12	119.807	C5	C6	H14	120.356
C6	C1	C7	119.773	C6	C5	H13	120.235
O8	C7	H9	120.758

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3PW91/6-311G**

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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Number	Element	Mulliken
1	C	-0.221
2	C	-0.023
3	C	-0.107
4	C	-0.082
5	C	-0.107
6	C	-0.055
7	C	0.246
8	O	-0.297
9	H	0.073
10	H	0.122
11	H	0.115
12	H	0.115
13	H	0.112
14	H	0.108

	x	y	z	Total
	2.241	-2.402	0.000	3.285
CHELPG
AIM
ESP

	x	y	z
x	12.983	-1.082	0.000
y	-1.082	15.310	0.000
z	0.000	0.000	4.922

<r²>	260.696
(<r²>)^1/2	16.146

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)