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	hartrees
Energy at 0K	-341.511421
Energy at 298.15K
HF Energy	-341.511421
Nuclear repulsion energy	323.638675

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'	3394	3063	7.03	166.03	0.11	0.21
2	A'	3383	3054	11.01	77.70	0.13	0.22
3	A'	3372	3044	13.72	67.77	0.75	0.86
4	A'	3358	3031	1.86	71.39	0.73	0.84
5	A'	3345	3019	5.68	48.05	0.48	0.65
6	A'	3171	2862	104.11	96.50	0.30	0.47
7	A'	1907	1721	184.58	62.73	0.32	0.48
8	A'	1777	1604	17.71	68.91	0.56	0.72
9	A'	1754	1583	12.20	11.01	0.63	0.77
10	A'	1668	1505	3.01	0.45	0.42	0.59
11	A'	1628	1469	15.33	0.81	0.21	0.35
12	A'	1558	1407	6.56	3.81	0.72	0.84
13	A'	1489	1344	18.53	2.69	0.69	0.81
14	A'	1366	1233	5.32	0.95	0.34	0.51
15	A'	1327	1198	9.07	4.94	0.55	0.71
16	A'	1310	1183	62.18	22.54	0.22	0.36
17	A'	1258	1136	6.10	7.04	0.75	0.86
18	A'	1191	1075	2.09	0.18	0.59	0.74
19	A'	1139	1028	4.37	1.43	0.13	0.23
20	A'	1105	998	0.34	34.32	0.12	0.22
21	A'	900	813	38.04	10.82	0.20	0.33
22	A'	726	655	33.30	2.63	0.43	0.60
23	A'	709	640	1.89	4.75	0.75	0.85
24	A'	482	435	0.03	4.53	0.31	0.47
25	A'	242	219	10.69	0.90	0.58	0.73
26	A"	1208	1090	0.22	5.80	0.75	0.86
27	A"	1180	1065	0.55	6.19	0.75	0.86
28	A"	1171	1057	0.11	0.19	0.75	0.86
29	A"	1093	987	2.32	0.23	0.75	0.86
30	A"	1000	902	0.08	4.15	0.75	0.86
31	A"	875	790	57.44	1.66	0.75	0.86
32	A"	805	726	56.20	0.38	0.75	0.86
33	A"	535	483	13.84	0.30	0.75	0.86
34	A"	475	429	0.03	0.05	0.75	0.86
35	A"	272	246	13.47	2.33	0.75	0.86
36	A"	146	132	5.62	2.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.009	-0.379
C3	-0.692	-1.722
C4	0.639	-2.115
C5	1.648	-1.168
C6	1.327	0.178
C7	-0.360	2.002
O8	-1.497	2.418
H9	0.489	2.680
H10	-2.028	-0.046
H11	-1.469	-2.459
H12	0.887	-3.158
H13	2.675	-1.476
H14	2.105	0.918

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3866	2.3950	2.7611	2.3961	1.3840	1.4751	2.3773	2.1649	2.1196	3.3676	3.8331	3.3682	2.1331
C2	1.3866		1.3795	2.3936	2.7724	2.4018	2.4682	2.8393	3.4067	1.0713	2.1299	3.3640	3.8438	3.3736
C3	2.3950	1.3795		1.3873	2.4048	2.7717	3.7383	4.2172	4.5574	2.1429	1.0715	2.1340	3.3752	3.8454
C4	2.7611	2.3936	1.3873		1.3845	2.3937	4.2362	5.0108	4.7974	3.3748	2.1356	1.0720	2.1338	3.3686
C5	2.3961	2.7724	2.4048	1.3845		1.3833	3.7522	4.7699	4.0187	3.8434	3.3744	2.1309	1.0714	2.1350
C6	1.3840	2.4018	2.7717	2.3937	1.3833		2.4844	3.6047	2.6390	3.3620	3.8431	3.3645	2.1333	1.0738
C7	1.4751	2.4682	3.7383	4.2362	3.7522	2.4844		1.2112	1.0866	2.6413	4.5967	5.3081	4.6154	2.6922
O8	2.3773	2.8393	4.2172	5.0108	4.7699	3.6047	1.2112		2.0035	2.5205	4.8769	6.0640	5.7066	3.9017
H9	2.1649	3.4067	4.5574	4.7974	4.0187	2.6390	1.0866	2.0035		3.7104	5.4996	5.8516	4.6957	2.3907
H10	2.1196	1.0713	2.1429	3.3748	3.8434	3.3620	2.6413	2.5205	3.7104		2.4766	4.2633	4.9148	4.2433
H11	3.3676	2.1299	1.0715	2.1356	3.3744	3.8431	4.5967	4.8769	5.4996	2.4766		2.4572	4.2587	4.9169
H12	3.8331	3.3640	2.1340	1.0720	2.1309	3.3645	5.3081	6.0640	5.8516	4.2633	2.4572		2.4547	4.2539
H13	3.3682	3.8438	3.3752	2.1338	1.0714	2.1333	4.6154	5.7066	4.6957	4.9148	4.2587	2.4547		2.4608
H14	2.1331	3.3736	3.8454	3.3686	2.1350	1.0738	2.6922	3.9017	2.3907	4.2433	4.9169	4.2539	2.4608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.957	C1	C2	H10	118.610
C1	C6	C5	119.963	C1	C6	H14	119.893
C1	C7	O8	124.203	C1	C7	H9	114.513
C2	C1	C6	120.202	C2	C1	C7	119.162
C2	C3	C4	119.789	C2	C3	H11	120.166
C3	C2	H10	121.433	C3	C4	C5	120.361
C3	C4	H12	119.846	C4	C3	H11	120.044
C4	C5	C6	119.728	C4	C5	H13	120.111
C5	C4	H12	119.793	C5	C6	H14	120.144
C6	C1	C7	120.636	C6	C5	H13	120.160
O8	C7	H9	121.283

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/3-21G*

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	-0.262
2	C	-0.179
3	C	-0.241
4	C	-0.222
5	C	-0.239
6	C	-0.213
7	C	0.426
8	O	-0.550
9	H	0.200
10	H	0.282
11	H	0.250
12	H	0.251
13	H	0.249
14	H	0.250

	x	y	z	Total
	2.607	-2.181	0.000	3.399
CHELPG
AIM
ESP

	x	y	z
x	11.359	-0.974	0.000
y	-0.974	12.536	0.000
z	0.000	0.000	2.671

<r²>	258.278
(<r²>)^1/2	16.071

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)