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	hartrees
Energy at 0K	-345.348862
Energy at 298.15K
HF Energy	-345.348862
Nuclear repulsion energy	319.325770

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'	3162	3100	11.08	161.84	0.13	0.23
2	A'	3153	3091	28.55	164.05	0.12	0.22
3	A'	3142	3080	26.72	89.76	0.75	0.86
4	A'	3130	3069	1.84	93.14	0.68	0.81
5	A'	3119	3058	7.65	44.78	0.46	0.63
6	A'	2812	2757	166.92	130.04	0.31	0.47
7	A'	1743	1709	217.64	73.30	0.35	0.52
8	A'	1619	1587	30.45	80.94	0.52	0.69
9	A'	1601	1570	13.21	11.35	0.53	0.69
10	A'	1504	1475	1.29	0.59	0.29	0.45
11	A'	1470	1441	12.01	1.63	0.22	0.37
12	A'	1413	1385	6.10	4.21	0.61	0.76
13	A'	1366	1339	4.83	0.57	0.75	0.86
14	A'	1320	1294	15.40	1.29	0.57	0.73
15	A'	1210	1186	49.69	17.15	0.30	0.46
16	A'	1178	1155	16.29	5.70	0.23	0.38
17	A'	1175	1152	16.75	11.82	0.48	0.65
18	A'	1090	1069	4.41	0.71	0.30	0.46
19	A'	1031	1011	1.30	10.36	0.11	0.20
20	A'	999	980	0.58	24.52	0.10	0.18
21	A'	827	811	28.84	11.57	0.14	0.25
22	A'	650	637	20.89	2.88	0.40	0.57
23	A'	619	606	0.36	5.51	0.75	0.86
24	A'	435	427	0.24	6.90	0.36	0.52
25	A'	219	214	6.98	0.57	0.56	0.72
26	A"	1002	982	0.28	6.98	0.75	0.86
27	A"	972	953	0.02	0.13	0.75	0.86
28	A"	948	929	0.12	0.01	0.75	0.86
29	A"	908	890	1.48	1.06	0.75	0.86
30	A"	839	822	0.04	5.76	0.75	0.86
31	A"	739	725	41.32	2.01	0.75	0.86
32	A"	683	669	19.57	0.20	0.75	0.86
33	A"	451	442	3.67	0.58	0.75	0.86
34	A"	405	397	0.14	0.02	0.75	0.86
35	A"	233	229	5.87	1.17	0.75	0.86
36	A"	121	118	3.45	2.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.045	-0.368
C3	-0.750	-1.731
C4	0.589	-2.160
C5	1.633	-1.224
C6	1.338	0.143
C7	-0.301	2.029
O8	-1.424	2.513
H9	0.608	2.685
H10	-2.073	-0.006
H11	-1.556	-2.466
H12	0.816	-3.227
H13	2.670	-1.562
H14	2.142	0.882

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4091	2.4273	2.8001	2.4318	1.4070	1.4829	2.4032	2.1941	2.1538	3.4180	3.8911	3.4215	2.1640
C2	1.4091		1.3955	2.4257	2.8124	2.4377	2.5099	2.9052	3.4719	1.0899	2.1596	3.4124	3.9030	3.4240
C3	2.4273	1.3955		1.4056	2.4364	2.8059	3.7874	4.2975	4.6208	2.1749	1.0908	2.1658	3.4244	3.8983
C4	2.8001	2.4257	1.4056		1.4025	2.4221	4.2829	5.0883	4.8458	3.4248	2.1667	1.0911	2.1660	3.4164
C5	2.4318	2.8124	2.4364	1.4025		1.3988	3.7850	4.8287	4.0421	3.9019	3.4227	2.1631	1.0906	2.1675
C6	1.4070	2.4377	2.8059	2.4221	1.3988		2.4988	3.6399	2.6454	3.4149	3.8967	3.4104	2.1636	1.0924
C7	1.4829	2.5099	3.7874	4.2829	3.7850	2.4988		1.2234	1.1206	2.6988	4.6673	5.3740	4.6608	2.6987
O8	2.4032	2.9052	4.2975	5.0883	4.8287	3.6399	1.2234		2.0394	2.6007	4.9805	6.1620	5.7767	3.9216
H9	2.1941	3.4719	4.6208	4.8458	4.0421	2.6454	1.1206	2.0394		3.7988	5.5874	5.9165	4.7217	2.3676
H10	2.1538	1.0899	2.1749	3.4248	3.9019	3.4149	2.6988	2.6007	3.7988		2.5140	4.3279	4.9926	4.3082
H11	3.4180	2.1596	1.0908	2.1667	3.4227	3.8967	4.6673	4.9805	5.5874	2.5140		2.4919	4.3223	4.9891
H12	3.8911	3.4124	2.1658	1.0911	2.1631	3.4104	5.3740	6.1620	5.9165	4.3279	2.4919		2.4921	4.3183
H13	3.4215	3.9030	3.4244	2.1660	1.0906	2.1636	4.6608	5.7767	4.7217	4.9926	4.3223	2.4921		2.5008
H14	2.1640	3.4240	3.8983	3.4164	2.1675	1.0924	2.6987	3.9216	2.3676	4.3082	4.9891	4.3183	2.5008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.876	C1	C2	H10	118.497
C1	C6	C5	120.156	C1	C6	H14	119.413
C1	C7	O8	124.976	C1	C7	H9	114.149
C2	C1	C6	119.915	C2	C1	C7	120.411
C2	C3	C4	119.995	C2	C3	H11	120.096
C3	C2	H10	121.626	C3	C4	C5	120.376
C3	C4	H12	119.812	C4	C3	H11	119.909
C4	C5	C6	119.683	C4	C5	H13	120.116
C5	C4	H12	119.813	C5	C6	H14	120.431
C6	C1	C7	119.675	C6	C5	H13	120.201
O8	C7	H9	120.875

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B97D3/6-31G*

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	0.093
2	C	-0.156
3	C	-0.135
4	C	-0.123
5	C	-0.136
6	C	-0.178
7	C	0.179
8	O	-0.393
9	H	0.099
10	H	0.167
11	H	0.147
12	H	0.146
13	H	0.145
14	H	0.145

	x	y	z	Total
	2.145	-2.541	0.000	3.325
CHELPG
AIM
ESP

	x	y	z
x	12.798	-1.196	0.000
y	-1.196	15.572	0.000
z	0.000	0.000	3.915

<r²>	263.712
(<r²>)^1/2	16.239

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)