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	hartrees
Energy at 0K	-345.525715
Energy at 298.15K
HF Energy	-345.525715
Nuclear repulsion energy	321.947252

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'	3222	3222	11.34	213.79	0.13	0.24
2	A'	3214	3214	18.85	78.76	0.16	0.28
3	A'	3204	3204	17.28	79.96	0.75	0.86
4	A'	3191	3191	2.16	81.88	0.71	0.83
5	A'	3180	3180	6.21	46.63	0.46	0.63
6	A'	2916	2916	135.39	141.11	0.29	0.45
7	A'	1837	1837	265.18	72.27	0.37	0.54
8	A'	1685	1685	24.26	71.37	0.52	0.69
9	A'	1667	1667	9.85	7.08	0.56	0.72
10	A'	1547	1547	0.19	1.55	0.27	0.42
11	A'	1508	1508	12.51	1.00	0.24	0.39
12	A'	1442	1442	11.57	3.19	0.72	0.84
13	A'	1364	1364	6.21	1.41	0.74	0.85
14	A'	1346	1346	16.37	1.55	0.38	0.55
15	A'	1240	1240	57.42	24.00	0.26	0.41
16	A'	1205	1205	23.46	9.12	0.17	0.29
17	A'	1195	1195	0.91	5.91	0.75	0.86
18	A'	1117	1117	5.71	0.46	0.24	0.39
19	A'	1059	1059	2.34	10.86	0.09	0.17
20	A'	1028	1028	0.39	25.36	0.09	0.16
21	A'	848	848	35.06	9.29	0.16	0.27
22	A'	669	669	25.08	2.92	0.35	0.52
23	A'	636	636	0.45	5.83	0.75	0.86
24	A'	447	447	0.23	5.03	0.35	0.52
25	A'	226	226	7.94	0.67	0.53	0.70
26	A"	1046	1046	0.62	5.28	0.75	0.86
27	A"	1024	1024	0.00	0.23	0.75	0.86
28	A"	1003	1003	0.11	0.14	0.75	0.86
29	A"	951	951	1.47	0.16	0.75	0.86
30	A"	875	875	0.04	0.77	0.75	0.86
31	A"	770	770	53.76	0.21	0.75	0.86
32	A"	713	713	37.39	0.09	0.75	0.86
33	A"	471	471	8.20	0.21	0.75	0.86
34	A"	422	422	0.04	0.01	0.75	0.86
35	A"	239	239	9.01	1.25	0.75	0.86
36	A"	122	122	4.14	2.12	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.034	-0.367
C3	-0.738	-1.720
C4	0.590	-2.142
C5	1.623	-1.212
C6	1.327	0.145
C7	-0.308	2.020
O8	-1.419	2.484
H9	0.580	2.687
H10	-2.059	-0.012
H11	-1.539	-2.452
H12	0.820	-3.202
H13	2.656	-1.544
H14	2.128	0.879

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3956	2.4065	2.7760	2.4108	1.3932	1.4813	2.3821	2.1945	2.1397	3.3914	3.8612	3.3951	2.1503
C2	1.3956		1.3851	2.4058	2.7881	2.4152	2.4942	2.8770	3.4542	1.0846	2.1450	3.3875	3.8728	3.3985
C3	2.4065	1.3851		1.3934	2.4151	2.7820	3.7641	4.2590	4.5999	2.1591	1.0848	2.1500	3.3979	3.8688
C4	2.7760	2.4058	1.3934		1.3899	2.4023	4.2573	5.0434	4.8289	3.3989	2.1514	1.0852	2.1499	3.3897
C5	2.4108	2.7881	2.4151	1.3899		1.3888	3.7647	4.7869	4.0359	3.8725	3.3963	2.1470	1.0846	2.1509
C6	1.3932	2.4152	2.7820	2.4023	1.3888		2.4874	3.6068	2.6494	3.3890	3.8667	3.3857	2.1496	1.0869
C7	1.4813	2.4942	3.7641	4.2573	3.7647	2.4874		1.2037	1.1113	2.6818	4.6373	5.3425	4.6355	2.6901
O8	2.3821	2.8770	4.2590	5.0434	4.7869	3.6068	1.2037		2.0092	2.5772	4.9372	6.1113	5.7299	3.8931
H9	2.1945	3.4542	4.5999	4.8289	4.0359	2.6494	1.1113	2.0092		3.7750	5.5583	5.8945	4.7132	2.3801
H10	2.1397	1.0846	2.1591	3.3989	3.8725	3.3890	2.6818	2.5772	3.7750		2.4942	4.2967	4.9572	4.2807
H11	3.3914	2.1450	1.0848	2.1514	3.3963	3.8667	4.6373	4.9372	5.5583	2.4942		2.4748	4.2912	4.9536
H12	3.8612	3.3875	2.1500	1.0852	2.1470	3.3857	5.3425	6.1113	5.8945	4.2967	2.4748		2.4740	4.2863
H13	3.3951	3.8728	3.3979	2.1499	1.0846	2.1496	4.6355	5.7299	4.7132	4.9572	4.2912	2.4740		2.4804
H14	2.1503	3.3985	3.8688	3.3897	2.1509	1.0869	2.6901	3.8931	2.3801	4.2807	4.9536	4.2863	2.4804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.865	C1	C2	H10	118.709
C1	C6	C5	120.128	C1	C6	H14	119.719
C1	C7	O8	124.721	C1	C7	H9	114.901
C2	C1	C6	120.001	C2	C1	C7	120.192
C2	C3	C4	119.962	C2	C3	H11	120.067
C3	C2	H10	121.426	C3	C4	C5	120.381
C3	C4	H12	119.808	C4	C3	H11	119.971
C4	C5	C6	119.663	C4	C5	H13	120.133
C5	C4	H12	119.811	C5	C6	H14	120.153
C6	C1	C7	119.806	C6	C5	H13	120.204
O8	C7	H9	120.378

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: wB97X-D/6-311G*

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	-0.085
2	C	-0.175
3	C	-0.209
4	C	-0.189
5	C	-0.210
6	C	-0.211
7	C	0.100
8	O	-0.293
9	H	0.167
10	H	0.235
11	H	0.218
12	H	0.216
13	H	0.216
14	H	0.220

	x	y	z	Total
	2.277	-2.329	0.000	3.257
CHELPG
AIM
ESP

	x	y	z
x	12.804	-1.001	0.000
y	-1.001	14.811	0.000
z	0.000	0.000	4.779

<r²>	260.399
(<r²>)^1/2	16.137

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)