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	hartrees
Energy at 0K	-345.191407
Energy at 298.15K
HF Energy	-345.191407
Nuclear repulsion energy	318.536175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	978	978	0.21
2	?_a	967	967	0.00
3	A'	3137	3137	12.84
4	A'	3132	3132	10.57
5	A'	3123	3123	8.35
6	A'	3112	3112	0.51
7	A'	3099	3099	4.53
8	A'	2797	2797	126.77
9	A'	1702	1702	258.74
10	A'	1597	1597	34.97
11	A'	1580	1580	15.35
12	A'	1463	1463	2.25
13	A'	1430	1430	13.47
14	A'	1376	1376	4.13
15	A'	1347	1347	5.65
16	A'	1279	1279	14.23
17	A'	1192	1192	59.42
18	A'	1143	1143	16.07
19	A'	1140	1140	4.97
20	A'	1067	1067	6.19
21	A'	1016	1016	2.92
22	A'	815	815	27.65
23	A'	637	637	19.82
24	A'	602	602	0.40
25	A'	428	428	0.24
26	A'	210	210	7.25
27	A"	992	992	1.67
28	A"	980	980	0.13
29	A"	913	913	0.89
30	A"	838	838	0.01
31	A"	742	742	38.58
32	A"	683	683	32.78
33	A"	454	454	6.90
34	A"	404	404	0.06
35	A"	233	233	6.49
36	A"	118	118	3.67

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.053	-0.364
C3	-0.763	-1.732
C4	0.577	-2.169
C5	1.628	-1.237
C6	1.338	0.135
C7	-0.284	2.034
O8	-1.406	2.531
H9	0.633	2.688
H10	-2.087	0.004
H11	-1.577	-2.467
H12	0.800	-3.244
H13	2.670	-1.582
H14	2.151	0.876

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4124	2.4322	2.8062	2.4374	1.4095	1.4842	2.4070	2.2034	2.1641	3.4292	3.9040	3.4335	2.1711
C2	1.4124		1.3985	2.4316	2.8192	2.4427	2.5182	2.9168	3.4866	1.0975	2.1679	3.4244	3.9166	3.4350
C3	2.4322	1.3985		1.4087	2.4412	2.8107	3.7964	4.3117	4.6351	2.1836	1.0976	2.1743	3.4354	3.9100
C4	2.8062	2.4316	1.4087		1.4049	2.4265	4.2903	5.1012	4.8572	3.4374	2.1747	1.0979	2.1736	3.4275
C5	2.4374	2.8192	2.4412	1.4049		1.4020	3.7888	4.8375	4.0489	3.9164	3.4334	2.1710	1.0974	2.1763
C6	1.4095	2.4427	2.8107	2.4265	1.4020		2.4979	3.6430	2.6486	3.4275	3.9082	3.4214	2.1725	1.0994
C7	1.4842	2.5182	3.7964	4.2903	3.7888	2.4979		1.2266	1.1265	2.7145	4.6836	5.3881	4.6691	2.6964
O8	2.4070	2.9168	4.3117	5.1012	4.8375	3.6430	1.2266		2.0446	2.6173	5.0018	6.1820	5.7901	3.9227
H9	2.2034	3.4866	4.6351	4.8572	4.0489	2.6486	1.1265	2.0446		3.8209	5.6093	5.9341	4.7307	2.3637
H10	2.1641	1.0975	2.1836	3.4374	3.9164	3.4275	2.7145	2.6173	3.8209		2.5236	4.3455	5.0138	4.3260
H11	3.4292	2.1679	1.0976	2.1747	3.4334	3.9082	4.6836	5.0018	5.6093	2.5236		2.5010	4.3383	5.0075
H12	3.9040	3.4244	2.1743	1.0979	2.1710	3.4214	5.3881	6.1820	5.9341	4.3455	2.5010		2.5013	4.3353
H13	3.4335	3.9166	3.4354	2.1736	1.0974	2.1725	4.6691	5.7901	4.7307	5.0138	4.3383	2.5013		2.5119
H14	2.1711	3.4350	3.9100	3.4275	2.1763	1.0994	2.6964	3.9227	2.3637	4.3260	5.0075	4.3353	2.5119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.823	C1	C2	H10	118.594
C1	C6	C5	120.212	C1	C6	H14	119.342
C1	C7	O8	124.968	C1	C7	H9	114.434
C2	C1	C6	119.906	C2	C1	C7	120.752
C2	C3	C4	120.042	C2	C3	H11	120.091
C3	C2	H10	121.583	C3	C4	C5	120.373
C3	C4	H12	119.807	C4	C3	H11	119.868
C4	C5	C6	119.645	C4	C5	H13	120.109
C5	C4	H12	119.820	C5	C6	H14	120.446
C6	C1	C7	119.342	C6	C5	H13	120.247
O8	C7	H9	120.599

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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	4.888
2	C	0.339
3	C	0.071
4	C	1.900
5	C	0.226
6	C	0.354
7	C	0.111
8	O	-0.593
9	H	-1.073
10	H	-1.294
11	H	-1.159
12	H	-1.142
13	H	-1.198
14	H	-1.432

	x	y	z	Total
	2.233	-2.663	0.000	3.476
CHELPG
AIM
ESP

	x	y	z
x	14.935	-1.315	-0.001
y	-1.315	18.085	-0.000
z	-0.001	-0.000	7.649

<r²>	265.897
(<r²>)^1/2	16.306

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)