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	hartrees
Energy at 0K	-57.445356
Energy at 298.15K
HF Energy	-57.445356
Nuclear repulsion energy	160.768743

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'	3431	3093	14.21	162.85	0.27	0.42
2	A'	3418	3081	37.39	110.73	0.26	0.41
3	A'	3402	3067	43.19	49.78	0.74	0.85
4	A'	3385	3051	8.85	86.58	0.70	0.82
5	A'	3374	3041	3.10	23.94	0.67	0.80
6	A'	3244	2924	91.93	96.13	0.32	0.49
7	A'	1849	1667	305.50	136.43	0.30	0.46
8	A'	1797	1620	14.66	87.62	0.57	0.73
9	A'	1770	1596	36.06	20.05	0.52	0.68
10	A'	1652	1489	3.11	0.44	0.16	0.28
11	A'	1604	1446	17.75	2.58	0.23	0.38
12	A'	1532	1381	10.87	3.61	0.44	0.61
13	A'	1469	1325	13.90	2.39	0.64	0.78
14	A'	1399	1261	14.42	4.05	0.41	0.58
15	A'	1329	1198	54.29	25.06	0.24	0.38
16	A'	1303	1175	12.25	7.61	0.23	0.37
17	A'	1275	1150	3.37	6.68	0.75	0.86
18	A'	1186	1069	4.43	0.51	0.29	0.45
19	A'	1119	1009	1.54	4.83	0.11	0.20
20	A'	1084	977	0.47	42.04	0.12	0.21
21	A'	888	801	33.63	14.24	0.20	0.33
22	A'	695	627	38.76	3.92	0.39	0.57
23	A'	671	605	1.21	9.37	0.75	0.86
24	A'	471	424	0.25	6.23	0.37	0.54
25	A'	231	208	12.47	1.56	0.53	0.69
26	A"	1168	1053	0.47	0.03	0.75	0.86
27	A"	1155	1041	0.00	0.22	0.75	0.86
28	A"	1140	1028	5.03	0.18	0.75	0.86
29	A"	1076	970	0.29	9.74	0.75	0.86
30	A"	1003	904	0.01	12.19	0.75	0.86
31	A"	874	788	96.47	1.55	0.75	0.86
32	A"	769	693	32.11	0.08	0.75	0.86
33	A"	515	464	15.16	0.09	0.75	0.86
34	A"	459	414	0.22	0.00	0.75	0.86
35	A"	262	236	17.64	2.30	0.75	0.86
36	A"	130	117	11.59	1.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.053	-0.368
C3	-0.753	-1.740
C4	0.592	-2.170
C5	1.641	-1.230
C6	1.344	0.147
C7	-0.295	2.039
O8	-1.429	2.520
H9	0.571	2.703
H10	-2.070	-0.020
H11	-1.549	-2.465
H12	0.818	-3.223
H13	2.665	-1.562
H14	2.142	0.871

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4147	2.4369	2.8108	2.4415	1.4112	1.4914	2.4114	2.2007	2.1544	3.4140	3.8880	3.4177	2.1620
C2	1.4147		1.4045	2.4403	2.8287	2.4509	2.5233	2.9119	3.4734	1.0750	2.1550	3.4138	3.9051	3.4263
C3	2.4369	1.4045		1.4129	2.4485	2.8208	3.8070	4.3130	4.6360	2.1659	1.0765	2.1608	3.4235	3.8986
C4	2.8108	2.4403	1.4129		1.4086	2.4354	4.3021	5.1071	4.8729	3.4221	2.1620	1.0772	2.1604	3.4128
C5	2.4415	2.8287	2.4485	1.4086		1.4082	3.8000	4.8465	4.0757	3.9035	3.4214	2.1571	1.0764	2.1594
C6	1.4112	2.4509	2.8208	2.4354	1.4082		2.5040	3.6499	2.6704	3.4177	3.8972	3.4109	2.1598	1.0778
C7	1.4914	2.5233	3.8070	4.3021	3.8000	2.5040		1.2313	1.0915	2.7184	4.6753	5.3793	4.6620	2.7033
O8	2.4114	2.9119	4.3130	5.1071	4.8465	3.6499	1.2313		2.0088	2.6194	4.9859	6.1672	5.7813	3.9336
H9	2.2007	3.4734	4.6360	4.8729	4.0757	2.6704	1.0915	2.0088		3.7934	5.5857	5.9314	4.7509	2.4133
H10	2.1544	1.0750	2.1659	3.4221	3.9035	3.4177	2.7184	2.6194	3.7934		2.4994	4.3128	4.9799	4.3051
H11	3.4140	2.1550	1.0765	2.1620	3.4214	3.8972	4.6753	4.9859	5.5857	2.4994		2.4857	4.3105	4.9750
H12	3.8880	3.4138	2.1608	1.0772	2.1571	3.4109	5.3793	6.1672	5.9314	4.3128	2.4857		2.4852	4.3031
H13	3.4177	3.9051	3.4235	2.1604	1.0764	2.1598	4.6620	5.7813	4.7509	4.9799	4.3105	2.4852		2.4880
H14	2.1620	3.4263	3.8986	3.4128	2.1594	1.0778	2.7033	3.9336	2.4133	4.3051	4.9750	4.3031	2.4880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.621	C1	C2	H10	119.213
C1	C6	C5	119.988	C1	C6	H14	120.005
C1	C7	O8	124.394	C1	C7	H9	116.001
C2	C1	C6	120.294	C2	C1	C7	120.494
C2	C3	C4	120.026	C2	C3	H11	120.015
C3	C2	H10	121.166	C3	C4	C5	120.403
C3	C4	H12	119.790	C4	C3	H11	119.959
C4	C5	C6	119.668	C4	C5	H13	120.179
C5	C4	H12	119.807	C5	C6	H14	120.007
C6	C1	C7	119.212	C6	C5	H13	120.153
O8	C7	H9	119.605

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/CEP-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	0.080
2	C	0.008
3	C	-0.344
4	C	-0.216
5	C	-0.331
6	C	-0.169
7	C	-0.339
8	O	-0.215
9	H	0.164
10	H	0.310
11	H	0.262
12	H	0.251
13	H	0.262
14	H	0.278

	x	y	z	Total
	3.134	-2.775	0.000	4.186
CHELPG
AIM
ESP

	x	y	z
x	12.389	-1.276	0.000
y	-1.276	13.913	0.000
z	0.000	0.000	4.445

<r²>	209.002
(<r²>)^1/2	14.457

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)