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	hartrees
Energy at 0K	-345.108588
Energy at 298.15K
HF Energy	-345.108588
Nuclear repulsion energy	320.525875

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'	3256	3115	14.48	253.22	0.10	0.18
2	A'	3248	3107	13.87	30.53	0.29	0.45
3	A'	3237	3097	11.11	81.16	0.74	0.85
4	A'	3225	3085	1.45	73.59	0.73	0.84
5	A'	3212	3072	5.30	45.36	0.46	0.63
6	A'	2991	2862	116.21	122.22	0.29	0.45
7	A'	1738	1662	174.49	68.67	0.32	0.49
8	A'	1686	1613	38.39	100.73	0.51	0.67
9	A'	1662	1590	30.57	21.54	0.47	0.64
10	A'	1560	1492	0.33	0.87	0.22	0.36
11	A'	1521	1455	18.60	2.58	0.29	0.45
12	A'	1448	1385	6.30	4.95	0.55	0.71
13	A'	1412	1350	3.16	0.91	0.74	0.85
14	A'	1378	1318	14.85	2.12	0.58	0.73
15	A'	1275	1220	62.59	21.98	0.26	0.42
16	A'	1230	1176	10.10	4.88	0.25	0.40
17	A'	1226	1173	8.42	10.09	0.54	0.70
18	A'	1131	1082	5.47	0.65	0.38	0.55
19	A'	1071	1024	2.40	7.02	0.13	0.23
20	A'	1044	999	0.61	29.57	0.11	0.21
21	A'	862	824	26.22	11.88	0.16	0.27
22	A'	674	645	26.18	3.37	0.40	0.57
23	A'	649	621	0.46	5.43	0.75	0.86
24	A'	456	436	0.09	6.54	0.36	0.53
25	A'	221	212	9.09	0.95	0.59	0.74
26	A"	1064	1018	1.58	4.20	0.75	0.86
27	A"	1046	1000	1.48	3.31	0.75	0.86
28	A"	1029	984	0.09	0.01	0.75	0.86
29	A"	971	929	1.33	0.55	0.75	0.86
30	A"	895	856	0.07	4.26	0.75	0.86
31	A"	787	753	55.20	1.54	0.75	0.86
32	A"	726	695	35.95	0.20	0.75	0.86
33	A"	480	459	7.63	0.40	0.75	0.86
34	A"	428	410	0.12	0.04	0.75	0.86
35	A"	248	237	9.41	1.66	0.75	0.86
36	A"	130	124	4.96	2.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.035	-0.370
C3	-0.733	-1.727
C4	0.603	-2.146
C5	1.638	-1.206
C6	1.335	0.154
C7	-0.308	2.012
O8	-1.453	2.484
H9	0.570	2.683
H10	-2.060	-0.015
H11	-1.530	-2.462
H12	0.837	-3.205
H13	2.671	-1.536
H14	2.131	0.894

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4030	2.4180	2.7889	2.4214	1.4009	1.4677	2.3973	2.1816	2.1438	3.4028	3.8740	3.4056	2.1548
C2	1.4030		1.3906	2.4162	2.8006	2.4277	2.4905	2.8844	3.4491	1.0850	2.1501	3.3977	3.8851	3.4094
C3	2.4180	1.3906		1.3999	2.4266	2.7954	3.7633	4.2724	4.5984	2.1667	1.0846	2.1560	3.4089	3.8823
C4	2.7889	2.4162	1.3999		1.3970	2.4132	4.2565	5.0658	4.8287	3.4110	2.1568	1.0851	2.1557	3.4021
C5	2.4214	2.8006	2.4266	1.3970		1.3935	3.7610	4.8136	4.0333	3.8852	3.4075	2.1532	1.0845	2.1578
C6	1.4009	2.4277	2.7954	2.4132	1.3935		2.4808	3.6337	2.6424	3.4000	3.8800	3.3959	2.1536	1.0869
C7	1.4677	2.4905	3.7633	4.2565	3.7610	2.4808		1.2381	1.1050	2.6795	4.6382	5.3416	4.6326	2.6835
O8	2.3973	2.8844	4.2724	5.0658	4.8136	3.6337	1.2381		2.0324	2.5720	4.9470	6.1329	5.7587	3.9209
H9	2.1816	3.4491	4.5984	4.8287	4.0333	2.6424	1.1050	2.0324		3.7680	5.5573	5.8943	4.7128	2.3745
H10	2.1438	1.0850	2.1667	3.4110	3.8852	3.4000	2.6795	2.5720	3.7680		2.5040	4.3096	4.9697	4.2892
H11	3.4028	2.1501	1.0846	2.1568	3.4075	3.8800	4.6382	4.9470	5.5573	2.5040		2.4809	4.3020	4.9669
H12	3.8740	3.3977	2.1560	1.0851	2.1532	3.3959	5.3416	6.1329	5.8943	4.3096	2.4809		2.4802	4.2988
H13	3.4056	3.8851	3.4089	2.1557	1.0845	2.1536	4.6326	5.7587	4.7128	4.9697	4.3020	2.4802		2.4888
H14	2.1548	3.4094	3.8823	3.4021	2.1578	1.0869	2.6835	3.9209	2.3745	4.2892	4.9669	4.2988	2.4888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.887	C1	C2	H10	118.452
C1	C6	C5	120.114	C1	C6	H14	119.490
C1	C7	O8	124.531	C1	C7	H9	115.260
C2	C1	C6	119.954	C2	C1	C7	120.337
C2	C3	C4	119.963	C2	C3	H11	120.096
C3	C2	H10	121.661	C3	C4	C5	120.364
C3	C4	H12	119.828	C4	C3	H11	119.941
C4	C5	C6	119.718	C4	C5	H13	120.093
C5	C4	H12	119.808	C5	C6	H14	120.397
C6	C1	C7	119.709	C6	C5	H13	120.188
O8	C7	H9	120.209

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HSEh1PBE/6-31G

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	-0.016
2	C	-0.140
3	C	-0.172
4	C	-0.148
5	C	-0.172
6	C	-0.167
7	C	0.164
8	O	-0.408
9	H	0.140
10	H	0.207
11	H	0.178
12	H	0.177
13	H	0.177
14	H	0.180

	x	y	z	Total
	2.538	-2.663	0.000	3.678
CHELPG
AIM
ESP

	x	y	z
x	12.384	-1.272	0.000
y	-1.272	14.627	0.000
z	0.000	0.000	3.479

<r²>	261.989
(<r²>)^1/2	16.186

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)