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	hartrees
Energy at 0K	-345.620112
Energy at 298.15K
HF Energy	-345.620112
Nuclear repulsion energy	320.965258

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'	3201	3089	11.30	232.26	0.11	0.20
2	A'	3194	3083	18.23	85.69	0.15	0.26
3	A'	3184	3072	16.37	88.31	0.75	0.86
4	A'	3171	3060	1.35	85.10	0.70	0.83
5	A'	3159	3049	6.15	48.30	0.44	0.61
6	A'	2874	2774	137.12	127.24	0.30	0.47
7	A'	1775	1713	220.44	77.94	0.33	0.50
8	A'	1635	1578	26.43	74.84	0.52	0.68
9	A'	1620	1564	11.94	10.35	0.51	0.68
10	A'	1518	1465	0.66	0.95	0.29	0.45
11	A'	1483	1431	11.75	1.44	0.21	0.35
12	A'	1423	1373	8.49	3.47	0.64	0.78
13	A'	1363	1315	4.78	0.98	0.74	0.85
14	A'	1330	1284	16.47	1.48	0.49	0.66
15	A'	1224	1182	49.23	20.29	0.28	0.43
16	A'	1184	1142	18.31	6.86	0.16	0.28
17	A'	1181	1139	8.87	10.11	0.55	0.71
18	A'	1096	1058	4.36	0.84	0.20	0.33
19	A'	1041	1004	1.16	11.09	0.09	0.17
20	A'	1008	973	0.36	24.91	0.08	0.16
21	A'	834	805	30.35	10.88	0.13	0.22
22	A'	652	629	20.31	3.11	0.36	0.53
23	A'	614	592	0.83	4.76	0.75	0.86
24	A'	433	418	0.26	5.89	0.33	0.49
25	A'	207	199	7.61	0.45	0.49	0.66
26	A"	1039	1003	0.32	5.02	0.75	0.86
27	A"	1006	971	0.02	0.11	0.75	0.86
28	A"	981	946	0.13	0.02	0.75	0.86
29	A"	944	910	1.11	0.66	0.75	0.86
30	A"	875	845	0.03	3.52	0.75	0.86
31	A"	769	742	38.92	1.13	0.75	0.86
32	A"	706	681	16.81	0.10	0.75	0.86
33	A"	463	447	3.77	0.39	0.75	0.86
34	A"	412	398	0.11	0.01	0.75	0.86
35	A"	239	231	5.77	0.84	0.75	0.86
36	A"	123	119	3.56	2.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.038	-0.368
C3	-0.740	-1.724
C4	0.593	-2.147
C5	1.630	-1.214
C6	1.333	0.147
C7	-0.307	2.021
O8	-1.428	2.489
H9	0.589	2.682
H10	-2.062	-0.007
H11	-1.541	-2.458
H12	0.822	-3.208
H13	2.663	-1.547
H14	2.130	0.886

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4019	2.4152	2.7853	2.4197	1.3995	1.4791	2.3879	2.1884	2.1421	3.4013	3.8712	3.4050	2.1527
C2	1.4019		1.3890	2.4138	2.7993	2.4258	2.4981	2.8827	3.4566	1.0852	2.1498	3.3957	3.8846	3.4072
C3	2.4152	1.3890		1.3988	2.4252	2.7926	3.7706	4.2686	4.6027	2.1667	1.0855	2.1551	3.4082	3.8800
C4	2.7853	2.4138	1.3988		1.3954	2.4101	4.2644	5.0568	4.8291	3.4098	2.1562	1.0858	2.1552	3.4003
C5	2.4197	2.7993	2.4252	1.3954		1.3926	3.7709	4.8018	4.0326	3.8841	3.4064	2.1522	1.0853	2.1583
C6	1.3995	2.4258	2.7926	2.4101	1.3926		2.4906	3.6197	2.6422	3.3977	3.8781	3.3937	2.1541	1.0874
C7	1.4791	2.4981	3.7706	4.2644	3.7709	2.4906		1.2138	1.1135	2.6817	4.6458	5.3503	4.6431	2.6889
O8	2.3879	2.8827	4.2686	5.0568	4.8018	3.6197	1.2138		2.0257	2.5749	4.9478	6.1252	5.7465	3.9020
H9	2.1884	3.4566	4.6027	4.8291	4.0326	2.6422	1.1135	2.0257		3.7758	5.5637	5.8951	4.7107	2.3668
H10	2.1421	1.0852	2.1667	3.4098	3.8841	3.3977	2.6817	2.5749	3.7758		2.5056	4.3088	4.9695	4.2858
H11	3.4013	2.1498	1.0855	2.1562	3.4064	3.8781	4.6458	4.9478	5.5637	2.5056		2.4793	4.3013	4.9655
H12	3.8712	3.3957	2.1551	1.0858	2.1522	3.3937	5.3503	6.1252	5.8951	4.3088	2.4793		2.4795	4.2982
H13	3.4050	3.8846	3.4082	2.1552	1.0853	2.1541	4.6431	5.7465	4.7107	4.9695	4.3013	2.4795		2.4910
H14	2.1527	3.4072	3.8800	3.4003	2.1583	1.0874	2.6889	3.9020	2.3668	4.2858	4.9655	4.2982	2.4910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.852	C1	C2	H10	118.372
C1	C6	C5	120.141	C1	C6	H14	119.380
C1	C7	O8	124.640	C1	C7	H9	114.410
C2	C1	C6	119.982	C2	C1	C7	120.228
C2	C3	C4	119.957	C2	C3	H11	120.137
C3	C2	H10	121.776	C3	C4	C5	120.434
C3	C4	H12	119.774	C4	C3	H11	119.906
C4	C5	C6	119.634	C4	C5	H13	120.115
C5	C4	H12	119.791	C5	C6	H14	120.478
C6	C1	C7	119.790	C6	C5	H13	120.251
O8	C7	H9	120.950

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: TPSSh/6-31G(2df,p)

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	0.192
2	C	-0.191
3	C	-0.122
4	C	-0.128
5	C	-0.121
6	C	-0.212
7	C	0.113
8	O	-0.301
9	H	0.090
10	H	0.152
11	H	0.132
12	H	0.133
13	H	0.131
14	H	0.130

	x	y	z	Total
	2.147	-2.388	0.000	3.211
CHELPG
AIM
ESP

	x	y	z
x	12.834	-1.130	0.000
y	-1.130	15.491	0.000
z	0.000	0.000	4.802

<r²>	261.157
(<r²>)^1/2	16.160

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)