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	hartrees
Energy at 0K	-345.550454
Energy at 298.15K
HF Energy	-345.550454
Nuclear repulsion energy	323.219704

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'	3227	3227	10.14	283.69	0.10	0.18
2	A'	3221	3221	10.00	41.72	0.23	0.37
3	A'	3211	3211	8.30	82.54	0.75	0.86
4	A'	3199	3199	1.06	75.23	0.71	0.83
5	A'	3188	3188	4.17	49.23	0.38	0.55
6	A'	2913	2913	113.51	138.68	0.28	0.43
7	A'	1815	1815	274.63	91.31	0.36	0.53
8	A'	1671	1671	28.52	80.95	0.53	0.70
9	A'	1656	1656	11.14	9.11	0.54	0.70
10	A'	1536	1536	0.90	1.47	0.38	0.55
11	A'	1500	1500	12.81	1.62	0.28	0.43
12	A'	1422	1422	7.61	2.26	0.52	0.69
13	A'	1377	1377	5.79	1.06	0.75	0.85
14	A'	1341	1341	16.29	1.45	0.40	0.57
15	A'	1238	1238	59.85	28.57	0.22	0.36
16	A'	1188	1188	17.76	7.84	0.13	0.23
17	A'	1183	1183	2.33	6.56	0.70	0.82
18	A'	1107	1107	5.20	0.88	0.12	0.21
19	A'	1055	1055	2.41	15.98	0.05	0.10
20	A'	1024	1024	0.25	27.82	0.05	0.10
21	A'	846	846	33.64	11.09	0.10	0.18
22	A'	660	660	22.91	3.10	0.32	0.48
23	A'	622	622	0.59	5.14	0.75	0.86
24	A'	441	441	0.30	5.38	0.27	0.43
25	A'	210	210	8.14	0.61	0.49	0.66
26	A"	1045	1045	0.99	2.71	0.75	0.86
27	A"	1028	1028	0.10	0.28	0.75	0.86
28	A"	1011	1011	0.02	0.16	0.75	0.86
29	A"	955	955	1.19	0.21	0.75	0.86
30	A"	877	877	0.02	0.03	0.75	0.86
31	A"	771	771	44.92	0.09	0.75	0.86
32	A"	713	713	29.53	0.02	0.75	0.86
33	A"	464	464	6.41	0.15	0.75	0.86
34	A"	416	416	0.08	0.02	0.75	0.86
35	A"	237	237	7.44	0.86	0.75	0.86
36	A"	117	117	4.40	1.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.036	-0.361
C3	-0.747	-1.710
C4	0.574	-2.137
C5	1.608	-1.216
C6	1.319	0.136
C7	-0.289	2.010
O8	-1.391	2.490
H9	0.609	2.658
H10	-2.054	0.002
H11	-1.548	-2.435
H12	0.796	-3.194
H13	2.634	-1.554
H14	2.116	0.868

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3906	2.3958	2.7635	2.4013	1.3877	1.4722	2.3734	2.1786	2.1299	3.3772	3.8439	3.3816	2.1375
C2	1.3906		1.3791	2.3967	2.7792	2.4070	2.4863	2.8726	3.4385	1.0802	2.1362	3.3736	3.8591	3.3833
C3	2.3958	1.3791		1.3886	2.4069	2.7708	3.7481	4.2481	4.5737	2.1526	1.0801	2.1414	3.3853	3.8529
C4	2.7635	2.3967	1.3886		1.3845	2.3916	4.2356	5.0262	4.7950	3.3874	2.1425	1.0805	2.1411	3.3773
C5	2.4013	2.7792	2.4069	1.3845		1.3830	3.7430	4.7678	4.0014	3.8591	3.3832	2.1380	1.0799	2.1455
C6	1.3877	2.4070	2.7708	2.3916	1.3830		2.4695	3.5897	2.6203	3.3754	3.8509	3.3708	2.1412	1.0822
C7	1.4722	2.4863	3.7481	4.2356	3.7430	2.4695		1.2023	1.1073	2.6740	4.6202	5.3161	4.6093	2.6623
O8	2.3734	2.8726	4.2481	5.0262	4.7678	3.5897	1.2023		2.0077	2.5746	4.9270	6.0898	5.7055	3.8641
H9	2.1786	3.4385	4.5737	4.7950	4.0014	2.6203	1.1073	2.0077		3.7615	5.5312	5.8552	4.6735	2.3400
H10	2.1299	1.0802	2.1526	3.3874	3.8591	3.3754	2.6740	2.5746	3.7615		2.4885	4.2814	4.9390	4.2588
H11	3.3772	2.1362	1.0801	2.1425	3.3832	3.8509	4.6202	4.9270	5.5312	2.4885		2.4634	4.2737	4.9330
H12	3.8439	3.3736	2.1414	1.0805	2.1380	3.3708	5.3161	6.0898	5.8552	4.2814	2.4634		2.4636	4.2712
H13	3.3816	3.8591	3.3853	2.1411	1.0799	2.1412	4.6093	5.7055	4.6735	4.9390	4.2737	2.4636		2.4767
H14	2.1375	3.3833	3.8529	3.3773	2.1455	1.0822	2.6623	3.8641	2.3400	4.2588	4.9330	4.2712	2.4767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.769	C1	C2	H10	118.548
C1	C6	C5	120.148	C1	C6	H14	119.349
C1	C7	O8	124.792	C1	C7	H9	114.509
C2	C1	C6	120.077	C2	C1	C7	120.538
C2	C3	C4	119.982	C2	C3	H11	120.119
C3	C2	H10	121.683	C3	C4	C5	120.440
C3	C4	H12	119.764	C4	C3	H11	119.899
C4	C5	C6	119.584	C4	C5	H13	120.141
C5	C4	H12	119.796	C5	C6	H14	120.503
C6	C1	C7	119.385	C6	C5	H13	120.276
O8	C7	H9	120.699

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B1B95/Def2TZVPP

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	0.010
2	C	-0.111
3	C	-0.099
4	C	-0.097
5	C	-0.116
6	C	-0.103
7	C	0.164
8	O	-0.300
9	H	0.048
10	H	0.128
11	H	0.123
12	H	0.121
13	H	0.122
14	H	0.110

	x	y	z	Total
	2.265	-2.481	0.000	3.359
CHELPG
AIM
ESP

	x	y	z
x	13.502	-1.126	0.000
y	-1.126	15.964	0.000
z	0.000	0.000	6.559

<r²>	258.670
(<r²>)^1/2	16.083

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)