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	hartrees
Energy at 0K	-59.137958
Energy at 298.15K
HF Energy	-59.137958
Nuclear repulsion energy	160.746411

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'	3189	3091	10.75	175.15	0.14	0.24
2	A'	3179	3082	27.50	172.43	0.13	0.23
3	A'	3169	3072	26.44	88.51	0.75	0.86
4	A'	3157	3061	2.76	98.85	0.69	0.82
5	A'	3148	3051	7.36	46.57	0.47	0.64
6	A'	2890	2802	136.67	146.38	0.30	0.46
7	A'	1742	1689	270.49	91.66	0.34	0.51
8	A'	1622	1572	30.04	90.38	0.53	0.69
9	A'	1604	1555	15.79	13.18	0.52	0.68
10	A'	1508	1462	0.56	0.96	0.32	0.49
11	A'	1470	1425	11.04	2.13	0.22	0.36
12	A'	1415	1372	8.66	3.13	0.58	0.73
13	A'	1337	1296	5.32	1.19	0.74	0.85
14	A'	1318	1277	16.85	1.22	0.39	0.57
15	A'	1205	1168	53.90	21.69	0.28	0.44
16	A'	1176	1140	29.74	11.49	0.15	0.26
17	A'	1167	1132	1.54	7.27	0.73	0.84
18	A'	1086	1052	4.51	0.59	0.25	0.41
19	A'	1027	996	2.07	7.38	0.10	0.17
20	A'	998	968	0.69	37.09	0.08	0.15
21	A'	823	798	32.33	12.90	0.12	0.22
22	A'	648	628	24.44	3.11	0.36	0.53
23	A'	618	599	0.38	6.41	0.75	0.86
24	A'	433	420	0.28	6.47	0.34	0.50
25	A'	215	208	7.72	0.67	0.55	0.71
26	A"	1037	1005	3.10	3.83	0.75	0.86
27	A"	1013	982	0.26	1.41	0.75	0.86
28	A"	990	960	0.13	0.21	0.75	0.86
29	A"	946	917	2.05	0.24	0.75	0.86
30	A"	875	848	0.05	0.80	0.75	0.86
31	A"	774	750	61.56	0.26	0.75	0.86
32	A"	702	681	26.36	0.05	0.75	0.86
33	A"	469	454	5.34	0.28	0.75	0.86
34	A"	417	405	0.12	0.02	0.75	0.86
35	A"	240	232	7.42	1.09	0.75	0.86
36	A"	123	120	4.53	2.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.049	-0.368
C3	-0.753	-1.737
C4	0.589	-2.168
C5	1.637	-1.230
C6	1.341	0.142
C7	-0.299	2.039
O8	-1.424	2.522
H9	0.599	2.701
H10	-2.076	-0.009
H11	-1.560	-2.469
H12	0.816	-3.234
H13	2.672	-1.566
H14	2.146	0.878

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4121	2.4333	2.8075	2.4381	1.4095	1.4928	2.4106	2.2068	2.1573	3.4217	3.8968	3.4256	2.1671
C2	1.4121		1.4002	2.4338	2.8208	2.4439	2.5218	2.9146	3.4836	1.0882	2.1616	3.4188	3.9096	3.4296
C3	2.4333	1.4002		1.4100	2.4432	2.8137	3.8035	4.3115	4.6392	2.1762	1.0890	2.1685	3.4300	3.9042
C4	2.8075	2.4338	1.4100		1.4062	2.4297	4.3002	5.1040	4.8690	3.4303	2.1698	1.0893	2.1685	3.4208
C5	2.4381	2.8208	2.4432	1.4062		1.4040	3.7996	4.8421	4.0657	3.9087	3.4281	2.1651	1.0888	2.1686
C6	1.4095	2.4439	2.8137	2.4297	1.4040		2.5075	3.6477	2.6639	3.4204	3.9027	3.4165	2.1662	1.0906
C7	1.4928	2.5218	3.8035	4.3002	3.7996	2.5075		1.2239	1.1152	2.7118	4.6811	5.3895	4.6722	2.7070
O8	2.4106	2.9146	4.3115	5.1040	4.8421	3.6477	1.2239		2.0304	2.6138	4.9927	6.1761	5.7873	3.9303
H9	2.2068	3.4836	4.6392	4.8690	4.0657	2.6639	1.1152	2.0304		3.8078	5.6021	5.9384	4.7442	2.3911
H10	2.1573	1.0882	2.1762	3.4303	3.9087	3.4204	2.7118	2.6138	3.8078		2.5135	4.3316	4.9975	4.3144
H11	3.4217	2.1616	1.0890	2.1698	3.4281	3.9027	4.6811	4.9927	5.6021	2.5135		2.4957	4.3273	4.9932
H12	3.8968	3.4188	2.1685	1.0893	2.1651	3.4165	5.3895	6.1761	5.9384	4.3316	2.4957		2.4954	4.3212
H13	3.4256	3.9096	3.4300	2.1685	1.0888	2.1662	4.6722	5.7873	4.7442	4.9975	4.3273	2.4954		2.5000
H14	2.1671	3.4296	3.9042	3.4208	2.1686	1.0906	2.7070	3.9303	2.3911	4.3144	4.9932	4.3212	2.5000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.819	C1	C2	H10	118.701
C1	C6	C5	120.124	C1	C6	H14	119.640
C1	C7	O8	124.786	C1	C7	H9	114.825
C2	C1	C6	120.029	C2	C1	C7	120.461
C2	C3	C4	120.005	C2	C3	H11	120.029
C3	C2	H10	121.480	C3	C4	C5	120.351
C3	C4	H12	119.821	C4	C3	H11	119.966
C4	C5	C6	119.672	C4	C5	H13	120.182
C5	C4	H12	119.829	C5	C6	H14	120.235
C6	C1	C7	119.509	C6	C5	H13	120.146
O8	C7	H9	120.389

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/CEP-121G*

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	0.517
2	C	-0.339
3	C	-0.194
4	C	-0.199
5	C	-0.199
6	C	-0.343
7	C	-0.236
8	O	-0.237
9	H	0.105
10	H	0.254
11	H	0.213
12	H	0.210
13	H	0.213
14	H	0.233

	x	y	z	Total
	2.339	-2.572	0.000	3.477
CHELPG
AIM
ESP

	x	y	z
x	13.631	-1.144	0.000
y	-1.144	16.124	0.000
z	0.000	0.000	5.461

<r²>	207.972
(<r²>)^1/2	14.421

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)