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	hartrees
Energy at 0K	-345.595728
Energy at 298.15K
HF Energy	-345.595728
Nuclear repulsion energy	320.110657

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'	3207	3111	7.12	196.88	0.13	0.22
2	A'	3199	3103	13.71	139.83	0.13	0.23
3	A'	3188	3093	14.91	89.21	0.75	0.86
4	A'	3176	3081	1.38	97.65	0.69	0.81
5	A'	3166	3071	4.39	46.63	0.45	0.62
6	A'	2872	2786	137.04	148.87	0.29	0.45
7	A'	1791	1737	234.08	71.83	0.37	0.54
8	A'	1651	1602	26.45	78.23	0.52	0.69
9	A'	1634	1585	11.84	9.57	0.53	0.70
10	A'	1517	1472	0.97	1.10	0.31	0.47
11	A'	1481	1437	12.83	1.50	0.30	0.46
12	A'	1410	1367	8.24	3.52	0.67	0.80
13	A'	1368	1327	5.50	0.74	0.73	0.84
14	A'	1323	1283	16.15	1.71	0.49	0.66
15	A'	1227	1190	57.54	23.88	0.26	0.41
16	A'	1176	1141	14.20	6.21	0.20	0.33
17	A'	1172	1136	4.05	8.72	0.65	0.79
18	A'	1095	1062	5.83	0.74	0.25	0.40
19	A'	1042	1011	2.40	12.16	0.10	0.18
20	A'	1014	984	0.47	23.33	0.09	0.17
21	A'	840	814	30.39	10.37	0.14	0.24
22	A'	659	640	22.63	2.86	0.36	0.53
23	A'	627	608	0.42	5.59	0.75	0.86
24	A'	442	428	0.13	5.85	0.35	0.51
25	A'	220	214	7.30	0.54	0.54	0.70
26	A"	1039	1008	0.08	5.92	0.75	0.86
27	A"	1020	989	0.00	0.49	0.75	0.86
28	A"	1001	971	0.05	0.10	0.75	0.86
29	A"	947	919	1.10	0.70	0.75	0.86
30	A"	870	844	0.03	4.55	0.75	0.86
31	A"	768	745	31.00	1.30	0.75	0.86
32	A"	709	688	22.53	0.25	0.75	0.86
33	A"	473	459	4.98	0.39	0.75	0.86
34	A"	420	408	0.06	0.01	0.75	0.86
35	A"	243	236	5.99	1.14	0.75	0.86
36	A"	127	123	3.24	2.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.038	-0.370
C3	-0.737	-1.730
C4	0.600	-2.152
C5	1.637	-1.213
C6	1.336	0.151
C7	-0.316	2.027
O8	-1.439	2.489
H9	0.583	2.697
H10	-2.069	-0.011
H11	-1.542	-2.469
H12	0.833	-3.219
H13	2.677	-1.546
H14	2.139	0.893

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4053	2.4223	2.7946	2.4261	1.4026	1.4833	2.3918	2.1983	2.1508	3.4143	3.8872	3.4171	2.1623
C2	1.4053		1.3927	2.4202	2.8044	2.4302	2.5031	2.8862	3.4691	1.0916	2.1585	3.4087	3.8965	3.4188
C3	2.4223	1.3927		1.4021	2.4296	2.7989	3.7802	4.2760	4.6197	2.1742	1.0923	2.1644	3.4191	3.8928
C4	2.7946	2.4202	1.4021		1.3986	2.4172	4.2779	5.0682	4.8491	3.4212	2.1648	1.0926	2.1635	3.4120
C5	2.4261	2.8044	2.4296	1.3986		1.3965	3.7830	4.8125	4.0499	3.8956	3.4174	2.1610	1.0921	2.1655
C6	1.4026	2.4302	2.7989	2.4172	1.3965		2.4999	3.6283	2.6557	3.4085	3.8913	3.4071	2.1626	1.0939
C7	1.4833	2.5031	3.7802	4.2779	3.7830	2.4999		1.2140	1.1215	2.6879	4.6598	5.3705	4.6609	2.7041
O8	2.3918	2.8862	4.2760	5.0682	4.8125	3.6283	1.2140		2.0327	2.5774	4.9582	6.1431	5.7633	3.9173
H9	2.1983	3.4691	4.6197	4.8491	4.0499	2.6557	1.1215	2.0327		3.7903	5.5859	5.9217	4.7318	2.3823
H10	2.1508	1.0916	2.1742	3.4212	3.8956	3.4085	2.6879	2.5774	3.7903		2.5137	4.3259	4.9877	4.3038
H11	3.4143	2.1585	1.0923	2.1648	3.4174	3.8913	4.6598	4.9582	5.5859	2.5137		2.4905	4.3182	4.9851
H12	3.8872	3.4087	2.1644	1.0926	2.1610	3.4071	5.3705	6.1431	5.9217	4.3259	2.4905		2.4897	4.3149
H13	3.4171	3.8965	3.4191	2.1635	1.0921	2.1626	4.6609	5.7633	4.7318	4.9877	4.3182	2.4897		2.4980
H14	2.1623	3.4188	3.8928	3.4120	2.1655	1.0939	2.7041	3.9173	2.3823	4.3038	4.9851	4.3149	2.4980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.934	C1	C2	H10	118.406
C1	C6	C5	120.165	C1	C6	H14	119.508
C1	C7	O8	124.637	C1	C7	H9	114.411
C2	C1	C6	119.875	C2	C1	C7	120.100
C2	C3	C4	119.979	C2	C3	H11	120.113
C3	C2	H10	121.660	C3	C4	C5	120.333
C3	C4	H12	119.841	C4	C3	H11	119.908
C4	C5	C6	119.714	C4	C5	H13	120.099
C5	C4	H12	119.826	C5	C6	H14	120.327
C6	C1	C7	120.025	C6	C5	H13	120.186
O8	C7	H9	120.951

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/cc-pVDZ

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	-0.089
2	C	0.063
3	C	0.044
4	C	0.041
5	C	0.042
6	C	0.028
7	C	0.208
8	O	-0.194
9	H	-0.029
10	H	-0.022
11	H	-0.018
12	H	-0.019
13	H	-0.021
14	H	-0.031

	x	y	z	Total
	2.111	-2.280	0.000	3.107
CHELPG
AIM
ESP

	x	y	z
x	13.065	-1.021	0.000
y	-1.021	15.425	0.000
z	0.000	0.000	4.348

<r²>	262.929
(<r²>)^1/2	16.215

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)