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	hartrees
Energy at 0K	-345.677698
Energy at 298.15K
HF Energy	-345.677698
Nuclear repulsion energy	320.917382

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'	3195	3195	12.50	256.39	0.13	0.23
2	A'	3189	3189	18.18	79.44	0.18	0.31
3	A'	3178	3178	16.36	94.85	0.75	0.86
4	A'	3167	3167	1.44	91.12	0.70	0.82
5	A'	3155	3155	6.33	51.00	0.45	0.62
6	A'	2878	2878	143.54	157.79	0.30	0.46
7	A'	1762	1762	242.13	75.32	0.37	0.54
8	A'	1640	1640	30.43	80.94	0.52	0.69
9	A'	1624	1624	14.06	10.65	0.51	0.68
10	A'	1521	1521	0.71	1.01	0.30	0.46
11	A'	1486	1486	13.17	1.79	0.26	0.42
12	A'	1415	1415	6.45	2.80	0.54	0.71
13	A'	1364	1364	4.70	0.88	0.75	0.85
14	A'	1337	1337	17.12	1.50	0.50	0.66
15	A'	1224	1224	52.13	20.46	0.27	0.43
16	A'	1186	1186	15.46	6.04	0.17	0.30
17	A'	1183	1183	13.35	9.91	0.45	0.62
18	A'	1098	1098	5.53	0.61	0.22	0.35
19	A'	1041	1041	1.94	9.92	0.10	0.17
20	A'	1012	1012	0.57	29.95	0.09	0.16
21	A'	834	834	32.28	10.92	0.14	0.24
22	A'	655	655	22.62	3.46	0.37	0.54
23	A'	620	620	0.77	5.60	0.75	0.86
24	A'	435	435	0.24	6.14	0.35	0.52
25	A'	209	209	7.77	0.62	0.53	0.69
26	A"	1033	1033	0.61	4.53	0.75	0.86
27	A"	1014	1014	0.02	0.21	0.75	0.86
28	A"	997	997	0.04	0.16	0.75	0.86
29	A"	943	943	1.18	0.18	0.75	0.86
30	A"	868	868	0.04	1.03	0.75	0.86
31	A"	763	763	49.09	0.31	0.75	0.86
32	A"	704	704	28.72	0.06	0.75	0.86
33	A"	463	463	7.49	0.28	0.75	0.86
34	A"	413	413	0.06	0.01	0.75	0.86
35	A"	240	240	7.92	1.06	0.75	0.86
36	A"	123	123	3.40	2.19	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.039	-0.367
C3	-0.741	-1.724
C4	0.592	-2.148
C5	1.630	-1.215
C6	1.333	0.146
C7	-0.306	2.022
O8	-1.426	2.491
H9	0.588	2.684
H10	-2.062	-0.008
H11	-1.541	-2.457
H12	0.821	-3.209
H13	2.662	-1.549
H14	2.131	0.884

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4019	2.4153	2.7860	2.4202	1.3999	1.4799	2.3888	2.1896	2.1424	3.4008	3.8711	3.4049	2.1533
C2	1.4019		1.3892	2.4145	2.7997	2.4262	2.4993	2.8843	3.4573	1.0846	2.1493	3.3957	3.8843	3.4074
C3	2.4153	1.3892		1.3991	2.4252	2.7929	3.7718	4.2704	4.6040	2.1658	1.0849	2.1549	3.4075	3.8796
C4	2.7860	2.4145	1.3991		1.3955	2.4106	4.2659	5.0588	4.8317	3.4094	2.1558	1.0852	2.1545	3.3997
C5	2.4202	2.7997	2.4252	1.3955		1.3930	3.7719	4.8032	4.0355	3.8839	3.4057	2.1517	1.0847	2.1574
C6	1.3999	2.4262	2.7929	2.4106	1.3930		2.4913	3.6206	2.6448	3.3980	3.8777	3.3936	2.1540	1.0868
C7	1.4799	2.4993	3.7718	4.2659	3.7719	2.4913		1.2139	1.1120	2.6838	4.6465	5.3511	4.6436	2.6902
O8	2.3888	2.8843	4.2704	5.0588	4.8032	3.6206	1.2139		2.0230	2.5781	4.9491	6.1264	5.7472	3.9034
H9	2.1896	3.4573	4.6040	4.8317	4.0355	2.6448	1.1120	2.0230		3.7767	5.5641	5.8970	4.7136	2.3713
H10	2.1424	1.0846	2.1658	3.4094	3.8839	3.3980	2.6838	2.5781	3.7767		2.5040	4.3077	4.9686	4.2865
H11	3.4008	2.1493	1.0849	2.1558	3.4057	3.8777	4.6465	4.9491	5.5641	2.5040		2.4789	4.3000	4.9644
H12	3.8711	3.3957	2.1549	1.0852	2.1517	3.3936	5.3511	6.1264	5.8970	4.3077	2.4789		2.4786	4.2968
H13	3.4049	3.8843	3.4075	2.1545	1.0847	2.1540	4.6436	5.7472	4.7136	4.9686	4.3000	2.4786		2.4897
H14	2.1533	3.4074	3.8796	3.3997	2.1574	1.0868	2.6902	3.9034	2.3713	4.2865	4.9644	4.2968	2.4897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.846	C1	C2	H10	118.437
C1	C6	C5	120.130	C1	C6	H14	119.453
C1	C7	O8	124.645	C1	C7	H9	114.554
C2	C1	C6	119.982	C2	C1	C7	120.256
C2	C3	C4	119.978	C2	C3	H11	120.125
C3	C2	H10	121.718	C3	C4	C5	120.415
C3	C4	H12	119.791	C4	C3	H11	119.897
C4	C5	C6	119.650	C4	C5	H13	120.094
C5	C4	H12	119.794	C5	C6	H14	120.417
C6	C1	C7	119.762	C6	C5	H13	120.256
O8	C7	H9	120.801

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: TPSSh/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	-0.198
2	C	-0.017
3	C	-0.091
4	C	-0.068
5	C	-0.091
6	C	-0.047
7	C	0.260
8	O	-0.308
9	H	0.063
10	H	0.106
11	H	0.101
12	H	0.100
13	H	0.098
14	H	0.092

	x	y	z	Total
	2.231	-2.417	0.000	3.289
CHELPG
AIM
ESP

	x	y	z
x	13.142	-1.126	0.000
y	-1.126	15.583	0.000
z	0.000	0.000	4.927

<r²>	261.742
(<r²>)^1/2	16.178

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)