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	hartrees
Energy at 0K	-345.168963
Energy at 298.15K
HF Energy	-345.168963
Nuclear repulsion energy	321.466755

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'	3244	3092	8.17	192.65	0.12	0.21
2	A'	3237	3085	12.87	98.47	0.14	0.24
3	A'	3227	3076	12.85	82.22	0.75	0.86
4	A'	3215	3064	1.18	78.50	0.71	0.83
5	A'	3203	3052	4.77	46.87	0.42	0.60
6	A'	2938	2801	128.98	120.28	0.30	0.46
7	A'	1839	1752	237.83	79.77	0.34	0.51
8	A'	1686	1607	27.69	78.16	0.52	0.69
9	A'	1670	1591	10.56	8.56	0.55	0.71
10	A'	1548	1476	0.79	1.14	0.27	0.43
11	A'	1510	1439	13.16	1.07	0.27	0.42
12	A'	1442	1374	9.77	4.16	0.71	0.83
13	A'	1399	1334	6.12	0.96	0.70	0.82
14	A'	1348	1285	15.85	1.64	0.49	0.66
15	A'	1250	1191	61.22	23.56	0.26	0.41
16	A'	1201	1145	16.98	6.66	0.20	0.33
17	A'	1196	1140	2.36	8.38	0.70	0.82
18	A'	1117	1065	5.41	0.72	0.24	0.39
19	A'	1062	1012	1.73	12.71	0.11	0.20
20	A'	1023	975	0.17	20.58	0.10	0.18
21	A'	851	811	30.74	9.43	0.16	0.27
22	A'	664	633	23.49	2.84	0.38	0.55
23	A'	628	599	0.52	5.35	0.75	0.86
24	A'	444	424	0.17	5.39	0.36	0.53
25	A'	218	208	7.87	0.59	0.55	0.71
26	A"	1042	993	0.36	7.16	0.75	0.86
27	A"	1016	968	0.01	0.15	0.75	0.86
28	A"	993	946	0.10	0.01	0.75	0.86
29	A"	946	901	1.71	0.79	0.75	0.86
30	A"	873	832	0.04	4.54	0.75	0.86
31	A"	766	730	49.16	1.49	0.75	0.86
32	A"	707	674	22.32	0.17	0.75	0.86
33	A"	465	443	4.74	0.42	0.75	0.86
34	A"	419	399	0.13	0.03	0.75	0.86
35	A"	240	228	7.31	1.24	0.75	0.86
36	A"	125	119	4.10	2.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.036	-0.367
C3	-0.737	-1.722
C4	0.594	-2.142
C5	1.629	-1.210
C6	1.330	0.149
C7	-0.309	2.017
O8	-1.428	2.481
H9	0.583	2.682
H10	-2.061	-0.008
H11	-1.538	-2.456
H12	0.825	-3.205
H13	2.663	-1.542
H14	2.129	0.888

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3988	2.4107	2.7801	2.4150	1.3966	1.4763	2.3834	2.1880	2.1412	3.3977	3.8670	3.4012	2.1524
C2	1.3988		1.3873	2.4101	2.7945	2.4215	2.4920	2.8752	3.4521	1.0863	2.1490	3.3932	3.8809	3.4046
C3	2.4107	1.3873		1.3963	2.4209	2.7882	3.7631	4.2595	4.5977	2.1655	1.0866	2.1539	3.4051	3.8767
C4	2.7801	2.4101	1.3963		1.3931	2.4065	4.2563	5.0468	4.8249	3.4067	2.1552	1.0869	2.1542	3.3972
C5	2.4150	2.7945	2.4209	1.3931		1.3907	3.7639	4.7927	4.0302	3.8804	3.4035	2.1510	1.0864	2.1566
C6	1.3966	2.4215	2.7882	2.4065	1.3907		2.4858	3.6129	2.6419	3.3949	3.8748	3.3912	2.1530	1.0885
C7	1.4763	2.4920	3.7631	4.2563	3.7639	2.4858		1.2116	1.1128	2.6771	4.6389	5.3433	4.6372	2.6872
O8	2.3834	2.8752	4.2595	5.0468	4.7927	3.6129	1.2116		2.0210	2.5681	4.9388	6.1161	5.7385	3.8982
H9	2.1880	3.4521	4.5977	4.8249	4.0302	2.6419	1.1128	2.0210		3.7716	5.5591	5.8921	4.7093	2.3690
H10	2.1412	1.0863	2.1655	3.4067	3.8804	3.3949	2.6771	2.5681	3.7716		2.5037	4.3066	4.9669	4.2848
H11	3.3977	2.1490	1.0866	2.1552	3.4035	3.8748	4.6389	4.9388	5.5591	2.5037		2.4785	4.2994	4.9633
H12	3.8670	3.3932	2.1539	1.0869	2.1510	3.3912	5.3433	6.1161	5.8921	4.3066	2.4785		2.4784	4.2956
H13	3.4012	3.8809	3.4051	2.1542	1.0864	2.1530	4.6372	5.7385	4.7093	4.9669	4.2994	2.4784		2.4884
H14	2.1524	3.4046	3.8767	3.3972	2.1566	1.0885	2.6872	3.8982	2.3690	4.2848	4.9633	4.2956	2.4884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.826	C1	C2	H10	118.457
C1	C6	C5	120.093	C1	C6	H14	119.505
C1	C7	O8	124.633	C1	C7	H9	114.635
C2	C1	C6	120.056	C2	C1	C7	120.143
C2	C3	C4	119.948	C2	C3	H11	120.117
C3	C2	H10	121.717	C3	C4	C5	120.429
C3	C4	H12	119.786	C4	C3	H11	119.935
C4	C5	C6	119.648	C4	C5	H13	120.128
C5	C4	H12	119.785	C5	C6	H14	120.401
C6	C1	C7	119.801	C6	C5	H13	120.224
O8	C7	H9	120.732

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBE1PBE/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	0.030
2	C	-0.175
3	C	-0.173
4	C	-0.157
5	C	-0.174
6	C	-0.199
7	C	0.198
8	O	-0.408
9	H	0.131
10	H	0.204
11	H	0.182
12	H	0.181
13	H	0.180
14	H	0.180

	x	y	z	Total
	2.231	-2.408	0.000	3.283
CHELPG
AIM
ESP

	x	y	z
x	12.402	-1.105	0.000
y	-1.105	14.709	0.000
z	0.000	0.000	3.887

<r²>	260.417
(<r²>)^1/2	16.137

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)