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	hartrees
Energy at 0K	-345.462002
Energy at 298.15K
HF Energy	-345.462002
Nuclear repulsion energy	317.702992

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'	3120	3125	10.17	226.07	0.12	0.22
2	A'	3113	3118	19.02	143.70	0.14	0.24
3	A'	3102	3107	18.90	101.10	0.75	0.86
4	A'	3091	3096	1.22	104.68	0.67	0.80
5	A'	3080	3085	5.63	48.29	0.44	0.61
6	A'	2753	2757	160.74	161.53	0.30	0.46
7	A'	1703	1706	202.58	65.80	0.37	0.54
8	A'	1585	1587	27.89	80.05	0.52	0.69
9	A'	1568	1570	13.46	11.66	0.51	0.68
10	A'	1467	1469	1.58	0.73	0.34	0.50
11	A'	1435	1437	12.46	1.85	0.29	0.44
12	A'	1369	1371	4.69	3.87	0.62	0.76
13	A'	1336	1338	4.86	0.37	0.75	0.85
14	A'	1285	1287	15.27	1.51	0.55	0.71
15	A'	1185	1187	52.05	19.57	0.29	0.44
16	A'	1145	1147	7.38	5.55	0.42	0.59
17	A'	1141	1143	17.52	11.01	0.42	0.59
18	A'	1063	1065	5.74	0.80	0.29	0.44
19	A'	1010	1012	2.26	10.96	0.10	0.18
20	A'	985	986	0.70	25.41	0.09	0.17
21	A'	814	815	27.94	11.84	0.13	0.23
22	A'	641	642	19.41	3.00	0.38	0.55
23	A'	611	612	0.32	5.67	0.75	0.86
24	A'	429	429	0.17	7.12	0.35	0.52
25	A'	215	215	6.45	0.48	0.53	0.70
26	A"	1002	1004	0.13	5.52	0.75	0.86
27	A"	985	987	0.01	1.20	0.75	0.86
28	A"	966	968	0.03	0.15	0.75	0.86
29	A"	917	919	0.84	1.05	0.75	0.86
30	A"	844	845	0.02	6.47	0.75	0.86
31	A"	747	748	26.22	2.06	0.75	0.86
32	A"	689	690	19.16	0.30	0.75	0.86
33	A"	461	462	3.92	0.56	0.75	0.86
34	A"	407	408	0.05	0.00	0.75	0.86
35	A"	238	239	4.58	1.16	0.75	0.86
36	A"	124	124	2.52	3.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.583
C2	-1.046	-0.373
C3	-0.743	-1.742
C4	0.603	-2.168
C5	1.648	-1.223
C6	1.346	0.150
C7	-0.316	2.040
O8	-1.450	2.511
H9	0.595	2.711
H10	-2.083	-0.010
H11	-1.553	-2.486
H12	0.837	-3.243
H13	2.694	-1.559
H14	2.154	0.898

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4163	2.4407	2.8163	2.4446	1.4140	1.4914	2.4126	2.2104	2.1653	3.4390	3.9160	3.4420	2.1772
C2	1.4163		1.4022	2.4375	2.8243	2.4481	2.5209	2.9121	3.4934	1.0986	2.1729	3.4324	3.9236	3.4428
C3	2.4407	1.4022		1.4123	2.4469	2.8189	3.8063	4.3114	4.6502	2.1891	1.0995	2.1795	3.4427	3.9198
C4	2.8163	2.4375	1.4123		1.4089	2.4346	4.3077	5.1099	4.8797	3.4452	2.1796	1.0997	2.1784	3.4362
C5	2.4446	2.8243	2.4469	1.4089		1.4059	3.8087	4.8517	4.0728	3.9226	3.4411	2.1763	1.0993	2.1805
C6	1.4140	2.4481	2.8189	2.4346	1.4059		2.5170	3.6594	2.6691	3.4325	3.9184	3.4308	2.1769	1.1010
C7	1.4914	2.5209	3.8063	4.3077	3.8087	2.5170		1.2276	1.1317	2.7066	4.6919	5.4074	4.6923	2.7217
O8	2.4126	2.9121	4.3114	5.1099	4.8517	3.6594	1.2276		2.0546	2.5996	4.9978	6.1917	5.8086	3.9486
H9	2.2104	3.4934	4.6502	4.8797	4.0728	2.6691	1.1317	2.0546		3.8181	5.6236	5.9591	4.7585	2.3916
H10	2.1653	1.0986	2.1891	3.4452	3.9226	3.4325	2.7066	2.5996	3.8181		2.5312	4.3559	5.0218	4.3331
H11	3.4390	2.1729	1.0995	2.1796	3.4411	3.9184	4.6919	4.9978	5.6236	2.5312		2.5075	4.3477	5.0193
H12	3.9160	3.4324	2.1795	1.0997	2.1763	3.4308	5.4074	6.1917	5.9591	4.3559	2.5075		2.5070	4.3450
H13	3.4420	3.9236	3.4427	2.1784	1.0993	2.1769	4.6923	5.8086	4.7585	5.0218	4.3477	2.5070		2.5155
H14	2.1772	3.4428	3.9198	3.4362	2.1805	1.1010	2.7217	3.9486	2.3916	4.3331	5.0193	4.3450	2.5155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.983	C1	C2	H10	118.308
C1	C6	C5	120.207	C1	C6	H14	119.409
C1	C7	O8	124.788	C1	C7	H9	114.142
C2	C1	C6	119.759	C2	C1	C7	120.193
C2	C3	C4	120.011	C2	C3	H11	120.111
C3	C2	H10	121.708	C3	C4	C5	120.295
C3	C4	H12	119.862	C4	C3	H11	119.879
C4	C5	C6	119.746	C4	C5	H13	120.070
C5	C4	H12	119.844	C5	C6	H14	120.385
C6	C1	C7	120.048	C6	C5	H13	120.185
O8	C7	H9	121.070

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: BLYP/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	-0.029
2	C	0.071
3	C	0.068
4	C	0.063
5	C	0.066
6	C	0.040
7	C	0.168
8	O	-0.165
9	H	-0.048
10	H	-0.049
11	H	-0.042
12	H	-0.043
13	H	-0.044
14	H	-0.056

	x	y	z	Total
	1.995	-2.314	0.000	3.055
CHELPG
AIM
ESP

	x	y	z
x	13.536	-1.089	0.000
y	-1.089	16.273	0.000
z	0.000	0.000	4.383

<r²>	266.630
(<r²>)^1/2	16.329

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)