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	hartrees
Energy at 0K	-345.584580
Energy at 298.15K
HF Energy	-345.584580
Nuclear repulsion energy	319.312767

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'	3121	3121	10.17	239.44	0.11	0.20
2	A'	3115	3115	15.49	118.80	0.14	0.25
3	A'	3105	3105	14.73	90.34	0.75	0.86
4	A'	3094	3094	1.02	90.14	0.67	0.80
5	A'	3084	3084	4.58	44.74	0.41	0.58
6	A'	2782	2782	132.06	152.64	0.29	0.45
7	A'	1685	1685	238.39	83.98	0.36	0.53
8	A'	1577	1577	34.29	90.40	0.53	0.69
9	A'	1561	1561	15.33	13.52	0.51	0.68
10	A'	1479	1479	1.07	1.17	0.46	0.63
11	A'	1446	1446	12.85	2.85	0.26	0.41
12	A'	1383	1383	3.18	2.94	0.34	0.51
13	A'	1324	1324	3.80	1.04	0.71	0.83
14	A'	1304	1304	16.93	0.81	0.47	0.64
15	A'	1185	1185	40.33	15.91	0.29	0.44
16	A'	1160	1160	3.71	4.84	0.50	0.66
17	A'	1156	1156	41.89	16.16	0.23	0.37
18	A'	1072	1072	4.61	0.60	0.21	0.35
19	A'	1015	1015	3.33	6.63	0.06	0.11
20	A'	992	992	1.10	40.26	0.06	0.12
21	A'	814	814	30.60	14.18	0.09	0.17
22	A'	646	646	21.15	3.06	0.34	0.51
23	A'	617	617	0.27	5.77	0.75	0.85
24	A'	430	430	0.33	7.33	0.28	0.44
25	A'	215	215	6.97	0.62	0.51	0.68
26	A"	999	999	1.34	2.62	0.75	0.86
27	A"	981	981	0.11	0.37	0.75	0.86
28	A"	964	964	0.02	0.19	0.75	0.86
29	A"	916	916	1.03	0.21	0.75	0.86
30	A"	841	841	0.03	0.16	0.75	0.86
31	A"	744	744	40.96	0.10	0.75	0.86
32	A"	687	687	29.81	0.02	0.75	0.86
33	A"	454	454	6.02	0.22	0.75	0.86
34	A"	405	405	0.07	0.02	0.75	0.86
35	A"	230	230	6.26	0.92	0.75	0.86
36	A"	114	114	3.84	1.72	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.050	-0.364
C3	-0.763	-1.729
C4	0.572	-2.167
C5	1.621	-1.239
C6	1.334	0.129
C7	-0.282	2.035
O8	-1.395	2.537
H9	0.632	2.679
H10	-2.076	-0.002
H11	-1.572	-2.457
H12	0.792	-3.234
H13	2.653	-1.582
H14	2.142	0.861

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4091	2.4272	2.8016	2.4327	1.4066	1.4864	2.4077	2.1964	2.1543	3.4152	3.8902	3.4198	2.1613
C2	1.4091		1.3945	2.4250	2.8102	2.4347	2.5191	2.9222	3.4770	1.0879	2.1563	3.4094	3.8985	3.4194
C3	2.4272	1.3945		1.4046	2.4332	2.8018	3.7943	4.3130	4.6232	2.1698	1.0884	2.1633	3.4192	3.8919
C4	2.8016	2.4250	1.4046		1.4007	2.4200	4.2879	5.0994	4.8466	3.4205	2.1634	1.0886	2.1623	3.4113
C5	2.4327	2.8102	2.4332	1.4007		1.3982	3.7863	4.8330	4.0408	3.8980	3.4172	2.1599	1.0882	2.1637
C6	1.4066	2.4347	2.8018	2.4200	1.3982		2.4981	3.6398	2.6444	3.4122	3.8903	3.4065	2.1611	1.0901
C7	1.4864	2.5191	3.7943	4.2879	3.7863	2.4981		1.2219	1.1177	2.7137	4.6730	5.3765	4.6580	2.6933
O8	2.4077	2.9222	4.3130	5.0994	4.8330	3.6398	1.2219		2.0321	2.6284	4.9970	6.1714	5.7761	3.9149
H9	2.1964	3.4770	4.6232	4.8466	4.0408	2.6444	1.1177	2.0321		3.8098	5.5884	5.9146	4.7163	2.3637
H10	2.1543	1.0879	2.1698	3.4205	3.8980	3.4122	2.7137	2.6284	3.8098		2.5061	4.3206	4.9862	4.3052
H11	3.4152	2.1563	1.0884	2.1634	3.4172	3.8903	4.6730	4.9970	5.5884	2.5061		2.4884	4.3151	4.9803
H12	3.8902	3.4094	2.1633	1.0886	2.1599	3.4065	5.3765	6.1714	5.9146	4.3206	2.4884		2.4886	4.3114
H13	3.4198	3.8985	3.4192	2.1623	1.0882	2.1611	4.6580	5.7761	4.7163	4.9862	4.3151	2.4886		2.4959
H14	2.1613	3.4194	3.8919	3.4113	2.1637	1.0901	2.6933	3.9149	2.3637	4.3052	4.9803	4.3114	2.4959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.936	C1	C2	H10	118.688
C1	C6	C5	120.304	C1	C6	H14	119.383
C1	C7	O8	125.214	C1	C7	H9	114.265
C2	C1	C6	119.698	C2	C1	C7	120.900
C2	C3	C4	120.076	C2	C3	H11	120.058
C3	C2	H10	121.376	C3	C4	C5	120.303
C3	C4	H12	119.841	C4	C3	H11	119.867
C4	C5	C6	119.683	C4	C5	H13	120.108
C5	C4	H12	119.856	C5	C6	H14	120.313
C6	C1	C7	119.401	C6	C5	H13	120.209
O8	C7	H9	120.520

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: BLYP/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	0.035
2	C	-0.150
3	C	-0.093
4	C	-0.111
5	C	-0.111
6	C	-0.127
7	C	0.099
8	O	-0.250
9	H	0.048
10	H	0.143
11	H	0.132
12	H	0.131
13	H	0.129
14	H	0.123

	x	y	z	Total
	2.214	-2.643	0.000	3.448
CHELPG
AIM
ESP

	x	y	z
x	14.217	-1.253	0.000
y	-1.253	17.244	0.000
z	0.000	0.000	6.757

<r²>	265.256
(<r²>)^1/2	16.287

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)