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	hartrees
Energy at 0K	-345.427750
Energy at 298.15K
HF Energy	-345.427750
Nuclear repulsion energy	319.878415

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'	3145	3145	13.80	179.96	0.15	0.26
2	A'	3135	3135	33.95	163.28	0.14	0.25
3	A'	3124	3124	31.56	92.09	0.75	0.86
4	A'	3112	3112	2.64	101.09	0.68	0.81
5	A'	3102	3102	8.29	44.41	0.48	0.65
6	A'	2794	2794	177.06	160.92	0.31	0.47
7	A'	1727	1727	238.64	72.80	0.38	0.55
8	A'	1608	1608	32.54	80.64	0.52	0.68
9	A'	1591	1591	14.10	10.34	0.50	0.67
10	A'	1495	1495	0.87	0.80	0.30	0.46
11	A'	1460	1460	13.10	1.93	0.24	0.39
12	A'	1401	1401	6.21	3.18	0.58	0.73
13	A'	1353	1353	4.42	0.57	0.75	0.85
14	A'	1315	1315	16.06	1.28	0.51	0.67
15	A'	1202	1202	50.30	16.90	0.28	0.44
16	A'	1171	1171	16.60	5.50	0.19	0.32
17	A'	1168	1168	17.57	10.39	0.43	0.60
18	A'	1084	1084	5.45	0.55	0.30	0.46
19	A'	1026	1026	2.42	8.86	0.10	0.18
20	A'	1000	1000	0.82	30.03	0.09	0.17
21	A'	824	824	30.76	11.44	0.13	0.23
22	A'	652	652	21.94	3.16	0.36	0.53
23	A'	620	620	0.34	5.91	0.75	0.86
24	A'	435	435	0.26	7.03	0.35	0.52
25	A'	220	220	6.90	0.60	0.54	0.70
26	A"	999	999	0.61	5.00	0.75	0.86
27	A"	968	968	0.01	0.16	0.75	0.86
28	A"	943	943	0.11	0.12	0.75	0.86
29	A"	902	902	1.33	0.23	0.75	0.86
30	A"	832	832	0.06	1.54	0.75	0.86
31	A"	737	737	43.93	0.41	0.75	0.86
32	A"	684	684	36.08	0.10	0.75	0.86
33	A"	453	453	6.67	0.36	0.75	0.86
34	A"	405	405	0.05	0.01	0.75	0.86
35	A"	234	234	7.22	1.13	0.75	0.86
36	A"	120	120	2.96	2.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.576
C2	-1.044	-0.367
C3	-0.750	-1.729
C4	0.586	-2.158
C5	1.629	-1.225
C6	1.335	0.140
C7	-0.300	2.028
O8	-1.416	2.513
H9	0.606	2.685
H10	-2.070	-0.006
H11	-1.556	-2.461
H12	0.812	-3.224
H13	2.664	-1.563
H14	2.140	0.876

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4066	2.4235	2.7962	2.4281	1.4045	1.4827	2.3994	2.1948	2.1506	3.4126	3.8858	3.4166	2.1613
C2	1.4066		1.3929	2.4214	2.8067	2.4324	2.5077	2.9039	3.4696	1.0884	2.1559	3.4069	3.8959	3.4182
C3	2.4235	1.3929		1.4030	2.4314	2.8002	3.7833	4.2934	4.6176	2.1705	1.0894	2.1626	3.4181	3.8911
C4	2.7962	2.4214	1.4030		1.3996	2.4177	4.2788	5.0820	4.8438	3.4187	2.1632	1.0896	2.1620	3.4099
C5	2.4281	2.8067	2.4314	1.3996		1.3965	3.7817	4.8210	4.0421	3.8948	3.4165	2.1595	1.0892	2.1630
C6	1.4045	2.4324	2.8002	2.4177	1.3965		2.4974	3.6330	2.6477	3.4088	3.8895	3.4049	2.1605	1.0910
C7	1.4827	2.5077	3.7833	4.2788	3.7817	2.4974		1.2169	1.1193	2.6964	4.6615	5.3685	4.6563	2.6983
O8	2.3994	2.9039	4.2934	5.0820	4.8210	3.6330	1.2169		2.0292	2.6024	4.9759	6.1545	5.7673	3.9148
H9	2.1948	3.4696	4.6176	4.8438	4.0421	2.6477	1.1193	2.0292		3.7954	5.5823	5.9132	4.7210	2.3722
H10	2.1506	1.0884	2.1705	3.4187	3.8948	3.4088	2.6964	2.6024	3.7954		2.5085	4.3204	4.9841	4.3023
H11	3.4126	2.1559	1.0894	2.1632	3.4165	3.8895	4.6615	4.9759	5.5823	2.5085		2.4882	4.3149	4.9805
H12	3.8858	3.4069	2.1626	1.0896	2.1595	3.4049	5.3685	6.1545	5.9132	4.3204	2.4882		2.4878	4.3105
H13	3.4166	3.8959	3.4181	2.1620	1.0892	2.1605	4.6563	5.7673	4.7210	4.9841	4.3149	2.4878		2.4953
H14	2.1613	3.4182	3.8911	3.4099	2.1630	1.0910	2.6983	3.9148	2.3722	4.3023	4.9805	4.3105	2.4953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.927	C1	C2	H10	118.524
C1	C6	C5	120.199	C1	C6	H14	119.489
C1	C7	O8	125.162	C1	C7	H9	114.304
C2	C1	C6	119.833	C2	C1	C7	120.422
C2	C3	C4	120.004	C2	C3	H11	120.083
C3	C2	H10	121.549	C3	C4	C5	120.346
C3	C4	H12	119.827	C4	C3	H11	119.913
C4	C5	C6	119.690	C4	C5	H13	120.094
C5	C4	H12	119.827	C5	C6	H14	120.311
C6	C1	C7	119.744	C6	C5	H13	120.216
O8	C7	H9	120.533

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B97D3/6-311G*

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	-0.028
2	C	-0.153
3	C	-0.176
4	C	-0.158
5	C	-0.177
6	C	-0.187
7	C	0.081
8	O	-0.281
9	H	0.138
10	H	0.197
11	H	0.187
12	H	0.186
13	H	0.185
14	H	0.185

	x	y	z	Total
	2.169	-2.527	0.000	3.331
CHELPG
AIM
ESP

	x	y	z
x	13.328	-1.145	0.000
y	-1.145	16.009	0.000
z	0.000	0.000	4.841

<r²>	263.502
(<r²>)^1/2	16.233

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)