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	hartrees
Energy at 0K	-341.104468
Energy at 298.15K
HF Energy	-341.104468
Nuclear repulsion energy	317.588761

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'	3515	3104	5.20	150.03	0.12	0.21
2	A'	3505	3095	14.70	18.19	0.75	0.86
3	A'	3496	3087	7.68	59.57	0.63	0.78
4	A'	3489	3080	2.41	46.31	0.75	0.86
5	A'	3482	3075	1.37	8.42	0.29	0.45
6	A'	3227	2849	45.99	52.48	0.37	0.54
7	A'	1853	1636	37.70	38.57	0.23	0.37
8	A'	1776	1568	10.59	78.82	0.56	0.72
9	A'	1761	1555	6.56	19.80	0.58	0.74
10	A'	1635	1444	1.98	1.39	0.32	0.48
11	A'	1591	1404	19.42	0.59	0.31	0.47
12	A'	1481	1308	17.45	6.75	0.73	0.84
13	A'	1410	1245	8.48	2.97	0.69	0.82
14	A'	1379	1218	6.89	1.42	0.33	0.50
15	A'	1287	1137	31.31	25.63	0.29	0.45
16	A'	1251	1105	8.50	9.54	0.26	0.41
17	A'	1247	1101	3.34	11.80	0.58	0.73
18	A'	1164	1028	0.20	1.36	0.37	0.54
19	A'	1113	983	0.18	9.70	0.11	0.20
20	A'	1068	943	0.42	13.10	0.10	0.19
21	A'	865	763	20.57	6.69	0.22	0.36
22	A'	667	589	13.46	2.31	0.57	0.73
23	A'	649	573	0.58	3.34	0.75	0.86
24	A'	445	393	0.35	3.47	0.36	0.52
25	A'	188	166	2.65	0.54	0.54	0.70
26	A"	1078	952	0.02	0.27	0.75	0.86
27	A"	1062	938	0.03	0.02	0.75	0.86
28	A"	1021	901	2.42	5.28	0.75	0.86
29	A"	969	856	0.42	0.34	0.75	0.86
30	A"	925	817	0.02	5.54	0.75	0.86
31	A"	791	698	19.43	1.80	0.75	0.86
32	A"	748	661	9.80	0.25	0.75	0.86
33	A"	481	425	2.81	0.17	0.75	0.86
34	A"	429	379	0.01	0.01	0.75	0.86
35	A"	234	207	3.34	1.24	0.75	0.86
36	A"	113	100	1.86	1.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.026	-0.391
C3	-0.712	-1.752
C4	0.630	-2.161
C5	1.657	-1.207
C6	1.343	0.156
C7	-0.340	2.051
O8	-1.502	2.508
H9	0.568	2.710
H10	-2.067	-0.048
H11	-1.512	-2.501
H12	0.876	-3.228
H13	2.703	-1.529
H14	2.140	0.908

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4075	2.4323	2.8057	2.4319	1.4061	1.5161	2.4496	2.2112	2.1584	3.4256	3.9011	3.4247	2.1660
C2	1.4075		1.3973	2.4235	2.8037	2.4306	2.5359	2.9379	3.4865	1.0964	2.1652	3.4156	3.8987	3.4216
C3	2.4323	1.3973		1.4027	2.4308	2.8044	3.8213	4.3333	4.6427	2.1773	1.0951	2.1678	3.4226	3.9004
C4	2.8057	2.4235	1.4027		1.4015	2.4240	4.3219	5.1328	4.8714	3.4259	2.1684	1.0954	2.1673	3.4204
C5	2.4319	2.8037	2.4308	1.4015		1.3986	3.8211	4.8766	4.0656	3.8999	3.4224	2.1669	1.0951	2.1697
C6	1.4061	2.4306	2.8044	2.4240	1.3986		2.5343	3.6915	2.6691	3.4159	3.8995	3.4163	2.1660	1.0961
C7	1.5161	2.5359	3.8213	4.3219	3.8211	2.5343		1.2488	1.1226	2.7180	4.6998	5.4173	4.6990	2.7307
O8	2.4496	2.9379	4.3333	5.1328	4.8766	3.6915	1.2488		2.0803	2.6180	5.0089	6.2099	5.8300	3.9781
H9	2.2112	3.4865	4.6427	4.8714	4.0656	2.6691	1.1226	2.0803		3.8148	5.6107	5.9464	4.7469	2.3911
H10	2.1584	1.0964	2.1773	3.4259	3.8999	3.4159	2.7180	2.6180	3.8148		2.5146	4.3328	4.9950	4.3143
H11	3.4256	2.1652	1.0951	2.1684	3.4224	3.8995	4.6998	5.0089	5.6107	2.5146		2.4959	4.3254	4.9956
H12	3.9011	3.4156	2.1678	1.0954	2.1669	3.4163	5.4173	6.2099	5.9464	4.3328	2.4959		2.4951	4.3254
H13	3.4247	3.8987	3.4226	2.1673	1.0951	2.1660	4.6990	5.8300	4.7469	4.9950	4.3254	2.4951		2.5019
H14	2.1660	3.4216	3.9004	3.4204	2.1697	1.0961	2.7307	3.9781	2.3911	4.3143	4.9956	4.3254	2.5019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.268	C1	C2	H10	118.560
C1	C6	C5	120.237	C1	C6	H14	119.397
C1	C7	O8	124.456	C1	C7	H9	113.009
C2	C1	C6	119.505	C2	C1	C7	120.263
C2	C3	C4	119.889	C2	C3	H11	120.137
C3	C2	H10	121.172	C3	C4	C5	120.184
C3	C4	H12	119.898	C4	C3	H11	119.975
C4	C5	C6	119.918	C4	C5	H13	119.984
C5	C4	H12	119.918	C5	C6	H14	120.367
C6	C1	C7	120.232	C6	C5	H13	120.098
O8	C7	H9	122.535

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B1B95/STO-3G

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	-0.025
2	C	-0.074
3	C	-0.081
4	C	-0.076
5	C	-0.081
6	C	-0.077
7	C	0.081
8	O	-0.171
9	H	0.062
10	H	0.096
11	H	0.088
12	H	0.088
13	H	0.087
14	H	0.085

	x	y	z	Total
	1.391	-1.253	0.000	1.872
CHELPG
AIM
ESP

	x	y	z
x	8.324	-0.980	0.000
y	-0.980	9.892	0.000
z	0.000	0.000	1.296

<r²>	264.772
(<r²>)^1/2	16.272

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)