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	hartrees
Energy at 0K	-345.371866
Energy at 298.15K
HF Energy	-345.371866
Nuclear repulsion energy	319.010987

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'	3163	3108	11.10	206.29	0.13	0.23
2	A'	3155	3101	22.77	160.98	0.14	0.25
3	A'	3144	3090	21.35	98.67	0.75	0.86
4	A'	3133	3079	1.36	95.78	0.68	0.81
5	A'	3122	3068	6.93	51.48	0.44	0.61
6	A'	2827	2778	146.46	161.39	0.34	0.50
7	A'	1719	1689	280.48	113.89	0.37	0.54
8	A'	1607	1579	37.52	103.76	0.56	0.72
9	A'	1590	1562	14.94	14.30	0.55	0.71
10	A'	1491	1466	2.05	0.77	0.65	0.78
11	A'	1457	1432	12.03	2.58	0.27	0.43
12	A'	1397	1373	4.08	3.24	0.41	0.58
13	A'	1361	1337	5.28	0.56	0.74	0.85
14	A'	1311	1288	14.70	0.89	0.42	0.59
15	A'	1202	1182	54.74	20.78	0.24	0.38
16	A'	1170	1150	20.26	7.24	0.12	0.21
17	A'	1167	1147	13.43	11.01	0.44	0.61
18	A'	1084	1065	5.25	0.81	0.14	0.24
19	A'	1025	1007	2.49	14.57	0.05	0.09
20	A'	995	978	0.71	38.26	0.04	0.08
21	A'	822	808	30.03	14.98	0.06	0.11
22	A'	647	636	21.91	3.13	0.34	0.51
23	A'	616	606	0.38	5.89	0.74	0.85
24	A'	434	427	0.33	7.38	0.26	0.41
25	A'	217	213	7.32	0.70	0.48	0.65
26	A"	996	979	1.77	2.53	0.75	0.86
27	A"	976	960	0.04	0.14	0.75	0.86
28	A"	960	943	0.03	0.06	0.75	0.86
29	A"	910	894	1.28	0.65	0.75	0.86
30	A"	836	822	0.01	0.33	0.75	0.86
31	A"	734	722	56.78	0.44	0.75	0.86
32	A"	676	665	26.07	0.02	0.75	0.86
33	A"	446	439	6.31	0.27	0.75	0.86
34	A"	403	396	0.10	0.01	0.75	0.86
35	A"	229	225	7.43	1.20	0.75	0.86
36	A"	115	113	4.15	1.48	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.576
C2	-1.052	-0.363
C3	-0.764	-1.730
C4	0.573	-2.168
C5	1.624	-1.238
C6	1.337	0.133
C7	-0.281	2.033
O8	-1.399	2.534
H9	0.632	2.679
H10	-2.079	0.002
H11	-1.574	-2.459
H12	0.794	-3.236
H13	2.658	-1.581
H14	2.145	0.866

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4106	2.4293	2.8034	2.4348	1.4084	1.4835	2.4068	2.1954	2.1566	3.4190	3.8935	3.4235	2.1649
C2	1.4106		1.3970	2.4291	2.8159	2.4401	2.5169	2.9182	3.4769	1.0891	2.1597	3.4147	3.9056	3.4259
C3	2.4293	1.3970		1.4070	2.4382	2.8075	3.7935	4.3114	4.6243	2.1742	1.0899	2.1666	3.4255	3.8991
C4	2.8034	2.4291	1.4070		1.4035	2.4241	4.2868	5.0993	4.8471	3.4264	2.1670	1.0901	2.1662	3.4171
C5	2.4348	2.8159	2.4382	1.4035		1.4003	3.7852	4.8344	4.0404	3.9048	3.4235	2.1633	1.0897	2.1673
C6	1.4084	2.4401	2.8075	2.4241	1.4003		2.4957	3.6407	2.6420	3.4180	3.8974	3.4116	2.1642	1.0916
C7	1.4835	2.5169	3.7935	4.2868	3.7852	2.4957		1.2254	1.1183	2.7121	4.6739	5.3769	4.6585	2.6927
O8	2.4068	2.9182	4.3114	5.0993	4.8344	3.6407	1.2254		2.0360	2.6222	4.9963	6.1727	5.7794	3.9178
H9	2.1954	3.4769	4.6243	4.8471	4.0404	2.6420	1.1183	2.0360		3.8095	5.5911	5.9165	4.7175	2.3619
H10	2.1566	1.0891	2.1742	3.4264	3.9048	3.4180	2.7121	2.6222	3.8095		2.5117	4.3281	4.9945	4.3116
H11	3.4190	2.1597	1.0899	2.1670	3.4235	3.8974	4.6739	4.9963	5.5911	2.5117		2.4924	4.3227	4.9889
H12	3.8935	3.4147	2.1666	1.0901	2.1633	3.4116	5.3769	6.1727	5.9165	4.3281	2.4924		2.4926	4.3183
H13	3.4235	3.9056	3.4255	2.1662	1.0897	2.1642	4.6585	5.7794	4.7175	4.9945	4.3227	2.4926		2.5001
H14	2.1649	3.4259	3.8991	3.4171	2.1673	1.0916	2.6927	3.9178	2.3619	4.3116	4.9889	4.3183	2.5001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.828	C1	C2	H10	118.686
C1	C6	C5	120.196	C1	C6	H14	119.449
C1	C7	O8	125.097	C1	C7	H9	114.357
C2	C1	C6	119.900	C2	C1	C7	120.816
C2	C3	C4	120.059	C2	C3	H11	120.054
C3	C2	H10	121.487	C3	C4	C5	120.350
C3	C4	H12	119.828	C4	C3	H11	119.887
C4	C5	C6	119.668	C4	C5	H13	120.130
C5	C4	H12	119.822	C5	C6	H14	120.355
C6	C1	C7	119.284	C6	C5	H13	120.202
O8	C7	H9	120.546

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B97D3/6-31+G**

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	0.541
2	C	0.304
3	C	-0.178
4	C	-0.120
5	C	-0.128
6	C	-0.767
7	C	-0.145
8	O	-0.347
9	H	0.105
10	H	0.167
11	H	0.144
12	H	0.142
13	H	0.142
14	H	0.140

	x	y	z	Total
	2.331	-2.766	0.000	3.617
CHELPG
AIM
ESP

	x	y	z
x	14.355	-1.370	0.000
y	-1.370	17.271	0.000
z	0.000	0.000	6.840

<r²>	265.295
(<r²>)^1/2	16.288

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)