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	hartrees
Energy at 0K	-340.669082
Energy at 298.15K
HF Energy	-340.502544
Nuclear repulsion energy	315.498884

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'	3513	3513	2.95	147.43	0.12	0.21
2	A'	3504	3504	8.07	19.20	0.75	0.86
3	A'	3495	3495	4.42	61.66	0.62	0.76
4	A'	3487	3487	1.80	45.53	0.75	0.86
5	A'	3481	3481	0.96	9.69	0.26	0.41
6	A'	3234	3234	52.06	54.67	0.35	0.52
7	A'	1784	1784	32.13	21.46	0.21	0.34
8	A'	1746	1746	7.48	66.14	0.59	0.74
9	A'	1727	1727	10.54	23.43	0.55	0.71
10	A'	1628	1628	1.62	0.60	0.32	0.49
11	A'	1581	1581	14.43	0.72	0.22	0.36
12	A'	1480	1480	16.24	5.25	0.75	0.86
13	A'	1417	1417	12.40	3.26	0.68	0.81
14	A'	1326	1326	5.32	1.14	0.22	0.35
15	A'	1278	1278	20.44	18.27	0.34	0.51
16	A'	1255	1255	12.54	12.07	0.24	0.39
17	A'	1241	1241	0.23	8.93	0.75	0.86
18	A'	1158	1158	0.03	1.01	0.42	0.59
19	A'	1102	1102	0.32	5.54	0.11	0.20
20	A'	1066	1066	1.64	18.06	0.11	0.19
21	A'	857	857	20.22	7.40	0.19	0.32
22	A'	666	666	12.52	2.54	0.60	0.75
23	A'	655	655	0.92	2.87	0.75	0.85
24	A'	444	444	0.46	3.65	0.34	0.51
25	A'	192	192	2.42	0.54	0.53	0.69
26	A"	1072	1072	0.01	0.20	0.75	0.86
27	A"	1057	1057	0.02	0.02	0.75	0.86
28	A"	1011	1011	1.68	5.16	0.75	0.86
29	A"	959	959	0.52	0.52	0.75	0.86
30	A"	926	926	0.02	5.56	0.75	0.86
31	A"	788	788	17.32	1.85	0.75	0.86
32	A"	748	748	6.45	0.18	0.75	0.86
33	A"	482	482	2.22	0.15	0.75	0.86
34	A"	432	432	0.01	0.01	0.75	0.86
35	A"	234	234	2.95	1.33	0.75	0.86
36	A"	111	111	1.82	1.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.028	-0.397
C3	-0.707	-1.767
C4	0.645	-2.173
C5	1.674	-1.208
C6	1.353	0.163
C7	-0.354	2.066
O8	-1.530	2.515
H9	0.548	2.737
H10	-2.075	-0.060
H11	-1.506	-2.520
H12	0.896	-3.242
H13	2.725	-1.527
H14	2.151	0.919

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4167	2.4489	2.8254	2.4481	1.4152	1.5298	2.4683	2.2277	2.1704	3.4442	3.9232	3.4428	2.1774
C2	1.4167		1.4071	2.4404	2.8220	2.4464	2.5534	2.9545	3.5078	1.0990	2.1760	3.4347	3.9195	3.4404
C3	2.4489	1.4071		1.4122	2.4465	2.8233	3.8490	4.3599	4.6754	2.1865	1.0977	2.1787	3.4407	3.9219
C4	2.8254	2.4404	1.4122		1.4109	2.4413	4.3551	5.1678	4.9109	3.4438	2.1790	1.0978	2.1779	3.4391
C5	2.4481	2.8220	2.4465	1.4109		1.4086	3.8515	4.9120	4.1027	3.9208	3.4404	2.1775	1.0976	2.1799
C6	1.4152	2.4464	2.8233	2.4413	1.4086		2.5562	3.7203	2.6966	3.4350	3.9210	3.4356	2.1765	1.0986
C7	1.5298	2.5534	3.8490	4.3551	3.8515	2.5562		1.2585	1.1242	2.7353	4.7282	5.4530	4.7313	2.7545
O8	2.4683	2.9545	4.3599	5.1678	4.9120	3.7203	1.2585		2.0895	2.6324	5.0347	6.2469	5.8681	4.0112
H9	2.2277	3.5078	4.6754	4.9109	4.1027	2.6966	1.1242	2.0895		3.8344	5.6437	5.9888	4.7870	2.4233
H10	2.1704	1.0990	2.1865	3.4438	3.9208	3.4350	2.7353	2.6324	3.8344		2.5241	4.3527	5.0184	4.3371
H11	3.4442	2.1760	1.0977	2.1790	3.4404	3.9210	4.7282	5.0347	5.6437	2.5241		2.5084	4.3460	5.0196
H12	3.9232	3.4347	2.1787	1.0978	2.1775	3.4356	5.4530	6.2469	5.9888	4.3527	2.5084		2.5073	4.3459
H13	3.4428	3.9195	3.4407	2.1779	1.0976	2.1765	4.7313	5.8681	4.7870	5.0184	4.3460	2.5073		2.5122
H14	2.1774	3.4404	3.9219	3.4391	2.1799	1.0986	2.7545	4.0112	2.4233	4.3371	5.0196	4.3459	2.5122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.277	C1	C2	H10	118.718
C1	C6	C5	120.212	C1	C6	H14	119.506
C1	C7	O8	124.278	C1	C7	H9	113.266
C2	C1	C6	119.514	C2	C1	C7	120.083
C2	C3	C4	119.902	C2	C3	H11	120.125
C3	C2	H10	121.005	C3	C4	C5	120.134
C3	C4	H12	119.935	C4	C3	H11	119.972
C4	C5	C6	119.962	C4	C5	H13	119.990
C5	C4	H12	119.931	C5	C6	H14	120.282
C6	C1	C7	120.404	C6	C5	H13	120.048
O8	C7	H9	122.455

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP/STO-3G

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	-0.023
2	C	-0.066
3	C	-0.070
4	C	-0.066
5	C	-0.071
6	C	-0.069
7	C	0.091
8	O	-0.163
9	H	0.052
10	H	0.083
11	H	0.076
12	H	0.076
13	H	0.076
14	H	0.074

	x	y	z	Total
	1.320	-1.105	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	8.356	-0.918	0.000
y	-0.918	9.750	0.000
z	0.000	0.000	1.282

<r²>	268.174
(<r²>)^1/2	16.376

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)