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	hartrees
Energy at 0K	-345.242791
Energy at 298.15K
HF Energy	-345.242791
Nuclear repulsion energy	320.985168

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'	3226	3226	9.26	273.17	0.09	0.17
2	A'	3220	3220	8.79	60.61	0.17	0.29
3	A'	3211	3211	8.34	84.73	0.75	0.86
4	A'	3199	3199	1.02	79.46	0.70	0.83
5	A'	3188	3188	3.48	47.53	0.38	0.55
6	A'	2918	2918	108.68	144.58	0.28	0.44
7	A'	1795	1795	290.01	116.32	0.35	0.52
8	A'	1668	1668	32.29	95.55	0.56	0.71
9	A'	1651	1651	12.10	10.90	0.56	0.72
10	A'	1522	1522	1.57	1.09	0.50	0.67
11	A'	1484	1484	13.22	2.00	0.31	0.48
12	A'	1410	1410	6.34	2.46	0.55	0.71
13	A'	1390	1390	7.67	0.56	0.72	0.84
14	A'	1325	1325	15.84	1.49	0.28	0.44
15	A'	1237	1237	61.57	31.72	0.18	0.30
16	A'	1180	1180	15.11	7.79	0.13	0.24
17	A'	1175	1175	1.86	6.40	0.70	0.82
18	A'	1102	1102	5.85	1.11	0.08	0.15
19	A'	1050	1050	2.79	22.34	0.04	0.07
20	A'	1014	1014	0.17	30.22	0.04	0.07
21	A'	844	844	30.95	14.07	0.06	0.10
22	A'	659	659	23.37	2.80	0.28	0.44
23	A'	623	623	0.55	4.29	0.75	0.85
24	A'	443	443	0.22	6.02	0.20	0.33
25	A'	216	216	8.27	0.58	0.41	0.58
26	A"	1037	1037	1.27	1.51	0.75	0.86
27	A"	1022	1022	0.09	0.12	0.75	0.86
28	A"	1008	1008	0.00	0.05	0.75	0.86
29	A"	951	951	1.16	0.62	0.75	0.86
30	A"	872	872	0.00	0.30	0.75	0.86
31	A"	769	769	43.58	0.38	0.75	0.86
32	A"	708	708	33.44	0.01	0.75	0.86
33	A"	471	471	7.38	0.16	0.75	0.86
34	A"	418	418	0.07	0.01	0.75	0.86
35	A"	240	240	7.62	0.82	0.75	0.86
36	A"	121	121	4.50	1.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.044	-0.361
C3	-0.754	-1.720
C4	0.576	-2.151
C5	1.619	-1.225
C6	1.329	0.138
C7	-0.288	2.022
O8	-1.400	2.504
H9	0.615	2.677
H10	-2.071	0.003
H11	-1.562	-2.451
H12	0.800	-3.218
H13	2.654	-1.566
H14	2.135	0.874

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4010	2.4133	2.7842	2.4192	1.3984	1.4773	2.3855	2.1920	2.1480	3.4034	3.8743	3.4083	2.1559
C2	1.4010		1.3891	2.4147	2.7998	2.4251	2.4999	2.8877	3.4615	1.0896	2.1530	3.4004	3.8893	3.4106
C3	2.4133	1.3891		1.3987	2.4241	2.7908	3.7702	4.2732	4.6047	2.1686	1.0897	2.1586	3.4113	3.8822
C4	2.7842	2.4147	1.3987		1.3946	2.4093	4.2614	5.0577	4.8281	3.4133	2.1593	1.0901	2.1581	3.4028
C5	2.4192	2.7998	2.4241	1.3946		1.3930	3.7653	4.7980	4.0288	3.8891	3.4091	2.1551	1.0895	2.1611
C6	1.3984	2.4251	2.7908	2.4093	1.3930		2.4829	3.6122	2.6377	3.4027	3.8806	3.3972	2.1581	1.0915
C7	1.4773	2.4999	3.7702	4.2614	3.7653	2.4829		1.2118	1.1157	2.6931	4.6505	5.3515	4.6397	2.6812
O8	2.3855	2.8877	4.2732	5.0577	4.7980	3.6122	1.2118		2.0220	2.5899	4.9582	6.1308	5.7445	3.8926
H9	2.1920	3.4615	4.6047	4.8281	4.0288	2.6377	1.1157	2.0220		3.7898	5.5708	5.8978	4.7073	2.3582
H10	2.1480	1.0896	2.1686	3.4133	3.8891	3.4027	2.6931	2.5899	3.7898		2.5065	4.3149	4.9786	4.2951
H11	3.4034	2.1530	1.0897	2.1593	3.4091	3.8806	4.6505	4.9582	5.5708	2.5065		2.4831	4.3076	4.9720
H12	3.8743	3.4004	2.1586	1.0901	2.1551	3.3972	5.3515	6.1308	5.8978	4.3149	2.4831		2.4833	4.3042
H13	3.4083	3.8893	3.4113	2.1581	1.0895	2.1581	4.6397	5.7445	4.7073	4.9786	4.3076	2.4833		2.4944
H14	2.1559	3.4106	3.8822	3.4028	2.1611	1.0915	2.6812	3.8926	2.3582	4.2951	4.9720	4.3042	2.4944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.750	C1	C2	H10	118.654
C1	C6	C5	120.145	C1	C6	H14	119.458
C1	C7	O8	124.731	C1	C7	H9	114.708
C2	C1	C6	120.063	C2	C1	C7	120.558
C2	C3	C4	120.025	C2	C3	H11	120.096
C3	C2	H10	121.596	C3	C4	C5	120.412
C3	C4	H12	119.786	C4	C3	H11	119.878
C4	C5	C6	119.605	C4	C5	H13	120.130
C5	C4	H12	119.801	C5	C6	H14	120.397
C6	C1	C7	119.379	C6	C5	H13	120.265
O8	C7	H9	120.561

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HSEh1PBE/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	3.726
2	C	0.095
3	C	-0.144
4	C	1.735
5	C	0.773
6	C	0.319
7	C	0.678
8	O	-0.625
9	H	-1.113
10	H	-1.168
11	H	-1.028
12	H	-1.060
13	H	-1.067
14	H	-1.120

	x	y	z	Total
	2.325	-2.570	0.000	3.465
CHELPG
AIM
ESP

	x	y	z
x	14.261	-1.214	0.000
y	-1.214	16.975	0.000
z	0.000	0.000	7.458

<r²>	262.041
(<r²>)^1/2	16.188

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)