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	hartrees
Energy at 0K	-343.241362
Energy at 298.15K
HF Energy	-343.241362
Nuclear repulsion energy	318.672076

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'	3150	3121	13.31	252.24	0.10	0.19
2	A'	3140	3112	10.95	22.67	0.71	0.83
3	A'	3131	3103	3.72	81.47	0.70	0.82
4	A'	3122	3093	0.60	59.53	0.73	0.85
5	A'	3106	3078	3.56	46.13	0.43	0.60
6	A'	2806	2781	148.36	118.57	0.31	0.47
7	A'	1657	1641	105.38	42.94	0.32	0.48
8	A'	1584	1570	25.66	76.23	0.52	0.69
9	A'	1567	1553	24.01	22.50	0.49	0.66
10	A'	1490	1476	0.10	1.08	0.26	0.41
11	A'	1463	1449	18.22	2.14	0.27	0.43
12	A'	1392	1379	1.26	4.73	0.59	0.74
13	A'	1336	1324	6.71	0.84	0.75	0.86
14	A'	1323	1311	9.91	1.37	0.73	0.84
15	A'	1213	1202	39.57	12.50	0.36	0.52
16	A'	1197	1186	1.68	5.78	0.68	0.81
17	A'	1179	1168	46.96	12.47	0.24	0.39
18	A'	1084	1074	7.62	0.49	0.50	0.67
19	A'	1027	1018	4.80	0.45	0.19	0.32
20	A'	1008	999	0.18	33.58	0.12	0.21
21	A'	827	820	26.97	12.28	0.15	0.26
22	A'	657	651	18.34	3.07	0.43	0.60
23	A'	633	627	0.52	5.13	0.75	0.86
24	A'	436	432	0.05	7.02	0.35	0.52
25	A'	212	210	7.56	0.49	0.60	0.75
26	A"	1036	1026	1.82	6.89	0.75	0.86
27	A"	998	989	0.00	0.13	0.75	0.86
28	A"	975	966	0.16	0.01	0.75	0.86
29	A"	920	912	1.70	1.18	0.75	0.86
30	A"	847	839	0.14	5.98	0.75	0.86
31	A"	753	746	32.15	2.22	0.75	0.86
32	A"	705	698	58.26	0.61	0.75	0.86
33	A"	463	458	9.63	0.69	0.75	0.86
34	A"	413	409	0.02	0.04	0.75	0.86
35	A"	253	250	7.35	1.12	0.75	0.86
36	A"	138	136	1.07	2.93	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.584
C2	-1.018	-0.391
C3	-0.685	-1.748
C4	0.670	-2.135
C5	1.688	-1.164
C6	1.354	0.198
C7	-0.386	2.014
O8	-1.563	2.425
H9	0.494	2.707
H10	-2.054	-0.040
H11	-1.469	-2.509
H12	0.933	-3.196
H13	2.737	-1.474
H14	2.134	0.966

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4095	2.4306	2.8002	2.4304	1.4077	1.4816	2.4156	2.1797	2.1471	3.4244	3.8934	3.4236	2.1682
C2	1.4095		1.3980	2.4278	2.8153	2.4439	2.4864	2.8682	3.4470	1.0936	2.1662	3.4174	3.9080	3.4322
C3	2.4306	1.3980		1.4093	2.4444	2.8183	3.7742	4.2650	4.6085	2.1892	1.0928	2.1711	3.4326	3.9135
C4	2.8002	2.4278	1.4093		1.4068	2.4306	4.2815	5.0779	4.8449	3.4368	2.1719	1.0932	2.1697	3.4291
C5	2.4304	2.8153	2.4444	1.4068		1.4024	3.7958	4.8435	4.0511	3.9080	3.4323	2.1678	1.0927	2.1763
C6	1.4077	2.4439	2.8183	2.4306	1.4024		2.5156	3.6704	2.6523	3.4163	3.9110	3.4197	2.1691	1.0953
C7	1.4816	2.4864	3.7742	4.2815	3.7958	2.5156		1.2466	1.1205	2.6461	4.6513	5.3747	4.6816	2.7301
O8	2.4156	2.8682	4.2650	5.0779	4.8435	3.6704	1.2466		2.0767	2.5139	4.9356	6.1508	5.8043	3.9752
H9	2.1797	3.4470	4.6085	4.8449	4.0511	2.6523	1.1205	2.0767		3.7472	5.5735	5.9192	4.7437	2.3918
H10	2.1471	1.0936	2.1892	3.4368	3.9080	3.4163	2.6461	2.5139	3.7472		2.5376	4.3455	5.0008	4.3078
H11	3.4244	2.1662	1.0928	2.1719	3.4323	3.9110	4.6513	4.9356	5.5735	2.5376		2.4983	4.3315	5.0063
H12	3.8934	3.4174	2.1711	1.0932	2.1678	3.4197	5.3747	6.1508	5.9192	4.3455	2.4983		2.4942	4.3320
H13	3.4236	3.9080	3.4326	2.1697	1.0927	2.1691	4.6816	5.8043	4.7437	5.0008	4.3315	2.4942		2.5126
H14	2.1682	3.4322	3.9135	3.4291	2.1763	1.0953	2.7301	3.9752	2.3918	4.3078	5.0063	4.3320	2.5126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.939	C1	C2	H10	117.576
C1	C6	C5	119.738	C1	C6	H14	119.531
C1	C7	O8	124.383	C1	C7	H9	113.062
C2	C1	C6	120.340	C2	C1	C7	118.612
C2	C3	C4	119.720	C2	C3	H11	120.350
C3	C2	H10	122.485	C3	C4	C5	120.447
C3	C4	H12	119.825	C4	C3	H11	119.930
C4	C5	C6	119.816	C4	C5	H13	119.933
C5	C4	H12	119.728	C5	C6	H14	120.731
C6	C1	C7	121.048	C6	C5	H13	120.251
O8	C7	H9	122.555

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBE/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	-0.099
2	C	-0.167
3	C	-0.196
4	C	-0.186
5	C	-0.192
6	C	-0.198
7	C	0.227
8	O	-0.403
9	H	0.162
10	H	0.223
11	H	0.208
12	H	0.209
13	H	0.207
14	H	0.205

	x	y	z	Total
	2.124	-2.194	0.000	3.054
CHELPG
AIM
ESP

	x	y	z
x	12.211	-1.217	0.000
y	-1.217	14.520	0.000
z	0.000	0.000	2.936

<r²>	263.977
(<r²>)^1/2	16.247

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)