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	hartrees
Energy at 0K	-345.616546
Energy at 298.15K
HF Energy	-345.616546
Nuclear repulsion energy	322.635782

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'	3224	3224	8.56	253.96	0.10	0.19
2	A'	3219	3219	8.74	62.30	0.17	0.29
3	A'	3209	3209	8.45	78.94	0.75	0.86
4	A'	3197	3197	0.97	75.96	0.70	0.82
5	A'	3186	3186	3.41	45.42	0.39	0.56
6	A'	2911	2911	110.36	135.30	0.28	0.43
7	A'	1811	1811	274.87	92.78	0.35	0.52
8	A'	1668	1668	29.83	83.31	0.53	0.70
9	A'	1652	1652	11.07	8.86	0.55	0.71
10	A'	1536	1536	0.63	1.43	0.38	0.55
11	A'	1500	1500	13.38	1.69	0.27	0.43
12	A'	1426	1426	7.40	2.17	0.50	0.67
13	A'	1376	1376	5.53	1.14	0.75	0.86
14	A'	1344	1344	17.27	1.43	0.39	0.56
15	A'	1239	1239	60.81	27.54	0.22	0.36
16	A'	1192	1192	19.63	8.10	0.14	0.24
17	A'	1186	1186	1.54	6.06	0.73	0.84
18	A'	1109	1109	5.38	0.71	0.13	0.23
19	A'	1055	1055	2.65	14.33	0.05	0.10
20	A'	1026	1026	0.42	30.53	0.05	0.10
21	A'	848	848	33.08	11.62	0.09	0.17
22	A'	665	665	23.49	3.02	0.32	0.48
23	A'	629	629	0.54	5.25	0.75	0.86
24	A'	444	444	0.29	5.49	0.27	0.43
25	A'	216	216	8.01	0.63	0.50	0.67
26	A"	1047	1047	1.07	2.61	0.75	0.86
27	A"	1029	1029	0.08	0.21	0.75	0.86
28	A"	1012	1012	0.02	0.15	0.75	0.86
29	A"	956	956	1.22	0.22	0.75	0.86
30	A"	877	877	0.02	0.01	0.75	0.86
31	A"	772	772	45.06	0.11	0.75	0.86
32	A"	714	714	31.71	0.01	0.75	0.86
33	A"	467	467	6.67	0.14	0.75	0.86
34	A"	418	418	0.08	0.02	0.75	0.86
35	A"	237	237	7.48	0.85	0.75	0.86
36	A"	117	117	4.48	1.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.568
C2	-1.039	-0.360
C3	-0.752	-1.712
C4	0.570	-2.142
C5	1.608	-1.222
C6	1.321	0.133
C7	-0.285	2.015
O8	-1.386	2.500
H9	0.617	2.660
H10	-2.058	0.002
H11	-1.556	-2.437
H12	0.791	-3.202
H13	2.635	-1.562
H14	2.122	0.863

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3936	2.4010	2.7700	2.4065	1.3908	1.4741	2.3778	2.1807	2.1349	3.3836	3.8522	3.3881	2.1422
C2	1.3936		1.3814	2.4010	2.7836	2.4108	2.4920	2.8818	3.4446	1.0818	2.1394	3.3796	3.8652	3.3893
C3	2.4010	1.3814		1.3910	2.4104	2.7751	3.7556	4.2595	4.5811	2.1544	1.0818	2.1451	3.3905	3.8588
C4	2.7700	2.4010	1.3910		1.3868	2.3960	4.2441	5.0381	4.8024	3.3921	2.1460	1.0822	2.1447	3.3823
C5	2.4065	2.7836	2.4104	1.3868		1.3853	3.7496	4.7771	4.0064	3.8650	3.3884	2.1416	1.0816	2.1477
C6	1.3908	2.4108	2.7751	2.3960	1.3853		2.4736	3.5961	2.6229	3.3817	3.8569	3.3767	2.1444	1.0838
C7	1.4741	2.4920	3.7556	4.2441	3.7496	2.4736		1.2036	1.1091	2.6829	4.6291	5.3263	4.6167	2.6680
O8	2.3778	2.8818	4.2595	5.0381	4.7771	3.5961	1.2036		2.0097	2.5876	4.9399	6.1036	5.7155	3.8712
H9	2.1807	3.4446	4.5811	4.8024	4.0064	2.6229	1.1091	2.0097		3.7716	5.5403	5.8642	4.6787	2.3435
H10	2.1349	1.0818	2.1544	3.3921	3.8650	3.3817	2.6829	2.5876	3.7716		2.4895	4.2872	4.9467	4.2680
H11	3.3836	2.1394	1.0818	2.1460	3.3884	3.8569	4.6291	4.9399	5.5403	2.4895		2.4679	4.2807	4.9406
H12	3.8522	3.3796	2.1451	1.0822	2.1416	3.3767	5.3263	6.1036	5.8642	4.2872	2.4679		2.4680	4.2773
H13	3.3881	3.8652	3.3905	2.1447	1.0816	2.1444	4.6167	5.7155	4.6787	4.9467	4.2807	2.4680		2.4783
H14	2.1422	3.3893	3.8588	3.3823	2.1477	1.0838	2.6680	3.8712	2.3435	4.2680	4.9406	4.2773	2.4783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.820	C1	C2	H10	118.651
C1	C6	C5	120.198	C1	C6	H14	119.412
C1	C7	O8	124.940	C1	C7	H9	114.430
C2	C1	C6	119.964	C2	C1	C7	120.656
C2	C3	C4	120.009	C2	C3	H11	120.093
C3	C2	H10	121.529	C3	C4	C5	120.398
C3	C4	H12	119.790	C4	C3	H11	119.898
C4	C5	C6	119.611	C4	C5	H13	120.145
C5	C4	H12	119.812	C5	C6	H14	120.390
C6	C1	C7	119.380	C6	C5	H13	120.244
O8	C7	H9	120.631

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	0.025
2	C	-0.131
3	C	-0.087
4	C	-0.099
5	C	-0.107
6	C	-0.116
7	C	0.151
8	O	-0.281
9	H	0.045
10	H	0.129
11	H	0.122
12	H	0.120
13	H	0.120
14	H	0.110

	x	y	z	Total
	2.273	-2.517	0.000	3.391
CHELPG
AIM
ESP

	x	y	z
x	13.508	-1.140	0.000
y	-1.140	16.022	0.000
z	0.000	0.000	6.597

<r²>	259.598
(<r²>)^1/2	16.112

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)