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	hartrees
Energy at 0K	-343.536032
Energy at 298.15K
HF Energy	-343.536032
Nuclear repulsion energy	318.002123

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'	3138	3121	15.96	250.24	0.10	0.19
2	A'	3130	3113	13.91	25.10	0.37	0.54
3	A'	3121	3103	10.55	84.61	0.73	0.84
4	A'	3110	3093	0.89	71.11	0.71	0.83
5	A'	3097	3080	4.78	44.66	0.46	0.63
6	A'	2792	2776	157.51	118.43	0.31	0.47
7	A'	1636	1627	101.03	39.13	0.31	0.47
8	A'	1567	1558	24.88	78.98	0.53	0.69
9	A'	1550	1541	24.71	25.15	0.50	0.67
10	A'	1492	1483	0.59	1.46	0.31	0.47
11	A'	1464	1456	15.74	3.40	0.29	0.45
12	A'	1399	1391	1.00	4.55	0.52	0.69
13	A'	1337	1330	14.32	2.08	0.75	0.85
14	A'	1295	1288	3.71	0.22	0.58	0.73
15	A'	1205	1198	12.19	6.90	0.55	0.71
16	A'	1200	1194	2.19	6.44	0.68	0.81
17	A'	1175	1168	71.71	17.95	0.22	0.35
18	A'	1081	1075	5.55	0.47	0.61	0.76
19	A'	1025	1019	5.83	0.22	0.21	0.35
20	A'	1001	996	0.35	34.96	0.12	0.21
21	A'	819	815	27.51	12.92	0.15	0.26
22	A'	657	653	18.87	2.76	0.42	0.60
23	A'	637	634	0.28	5.44	0.75	0.86
24	A'	434	432	0.07	7.10	0.34	0.51
25	A'	215	214	7.19	0.49	0.61	0.76
26	A"	1034	1028	1.20	7.24	0.75	0.86
27	A"	998	992	0.00	0.15	0.75	0.86
28	A"	975	970	0.14	0.01	0.75	0.86
29	A"	921	916	1.62	1.37	0.75	0.86
30	A"	847	843	0.11	6.83	0.75	0.86
31	A"	754	750	28.93	2.50	0.75	0.86
32	A"	706	702	46.71	0.68	0.75	0.86
33	A"	466	464	7.57	0.69	0.75	0.86
34	A"	417	415	0.00	0.04	0.75	0.86
35	A"	253	251	6.50	1.15	0.75	0.86
36	A"	138	137	1.28	2.98	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.585
C2	-1.021	-0.392
C3	-0.688	-1.753
C4	0.669	-2.143
C5	1.689	-1.171
C6	1.356	0.194
C7	-0.385	2.022
O8	-1.562	2.439
H9	0.496	2.712
H10	-2.055	-0.046
H11	-1.473	-2.511
H12	0.929	-3.202
H13	2.736	-1.480
H14	2.138	0.958

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4131	2.4370	2.8086	2.4368	1.4111	1.4875	2.4237	2.1837	2.1500	3.4285	3.8999	3.4278	2.1699
C2	1.4131		1.4004	2.4327	2.8197	2.4475	2.4965	2.8822	3.4547	1.0912	2.1665	3.4205	3.9107	3.4346
C3	2.4370	1.4004		1.4119	2.4478	2.8224	3.7868	4.2814	4.6188	2.1869	1.0910	2.1723	3.4347	3.9155
C4	2.8086	2.4327	1.4119		1.4093	2.4354	4.2959	5.0955	4.8576	3.4377	2.1726	1.0913	2.1705	3.4307
C5	2.4368	2.8197	2.4478	1.4093		1.4049	3.8076	4.8579	4.0620	3.9102	3.4342	2.1690	1.0910	2.1753
C6	1.4111	2.4475	2.8224	2.4354	1.4049		2.5242	3.6811	2.6607	3.4195	3.9134	3.4229	2.1695	1.0931
C7	1.4875	2.4965	3.7868	4.2959	3.8076	2.5242		1.2484	1.1188	2.6583	4.6618	5.3872	4.6907	2.7378
O8	2.4237	2.8822	4.2814	5.0955	4.8579	3.6811	1.2484		2.0756	2.5331	4.9507	6.1667	5.8159	3.9847
H9	2.1837	3.4547	4.6188	4.8576	4.0620	2.6607	1.1188	2.0756		3.7568	5.5815	5.9301	4.7528	2.4025
H10	2.1500	1.0912	2.1869	3.4377	3.9102	3.4195	2.6583	2.5331	3.7568		2.5333	4.3444	5.0012	4.3114
H11	3.4285	2.1665	1.0910	2.1726	3.4342	3.9134	4.6618	4.9507	5.5815	2.5333		2.4994	4.3325	5.0065
H12	3.8999	3.4205	2.1723	1.0913	2.1690	3.4229	5.3872	6.1667	5.9301	4.3444	2.4994		2.4957	4.3320
H13	3.4278	3.9107	3.4347	2.1705	1.0910	2.1695	4.6907	5.8159	4.7528	5.0012	4.3325	2.4957		2.5102
H14	2.1699	3.4346	3.9155	3.4307	2.1753	1.0931	2.7378	3.9847	2.4025	4.3114	5.0065	4.3320	2.5102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.031	C1	C2	H10	117.730
C1	C6	C5	119.844	C1	C6	H14	119.567
C1	C7	O8	124.493	C1	C7	H9	113.075
C2	C1	C6	120.139	C2	C1	C7	118.769
C2	C3	C4	119.766	C2	C3	H11	120.315
C3	C2	H10	122.239	C3	C4	C5	120.371
C3	C4	H12	119.859	C4	C3	H11	119.919
C4	C5	C6	119.849	C4	C5	H13	119.938
C5	C4	H12	119.770	C5	C6	H14	120.588
C6	C1	C7	121.093	C6	C5	H13	120.213
O8	C7	H9	122.432

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: BLYP/3-21G

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	-0.062
2	C	-0.146
3	C	-0.160
4	C	-0.152
5	C	-0.157
6	C	-0.175
7	C	0.232
8	O	-0.400
9	H	0.137
10	H	0.190
11	H	0.174
12	H	0.175
13	H	0.173
14	H	0.172

	x	y	z	Total
	2.089	-2.184	0.000	3.022
CHELPG
AIM
ESP

	x	y	z
x	12.250	-1.227	0.000
y	-1.227	14.609	0.000
z	0.000	0.000	2.904

<r²>	265.372
(<r²>)^1/2	16.290

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)