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	hartrees
Energy at 0K	-341.312969
Energy at 298.15K
HF Energy	-341.312969
Nuclear repulsion energy	315.575934

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'	3479	3479	3.31	158.92	0.12	0.21
2	A'	3469	3469	8.94	21.23	0.75	0.85
3	A'	3460	3460	5.36	65.41	0.63	0.77
4	A'	3452	3452	1.79	46.58	0.75	0.86
5	A'	3446	3446	1.00	9.24	0.29	0.45
6	A'	3166	3166	55.97	57.18	0.38	0.55
7	A'	1792	1792	31.52	31.10	0.20	0.34
8	A'	1735	1735	11.52	83.78	0.55	0.71
9	A'	1721	1721	11.50	32.88	0.52	0.69
10	A'	1616	1616	0.93	1.71	0.35	0.52
11	A'	1573	1573	16.73	1.10	0.27	0.43
12	A'	1467	1467	13.42	5.46	0.75	0.86
13	A'	1404	1404	9.56	3.36	0.70	0.82
14	A'	1367	1367	6.72	1.23	0.36	0.53
15	A'	1266	1266	19.02	20.49	0.40	0.57
16	A'	1244	1244	4.61	7.89	0.41	0.58
17	A'	1239	1239	20.57	19.65	0.25	0.40
18	A'	1153	1153	0.09	1.37	0.34	0.51
19	A'	1097	1097	0.48	8.68	0.11	0.20
20	A'	1057	1057	1.14	17.10	0.11	0.19
21	A'	850	850	20.81	7.40	0.21	0.34
22	A'	659	659	12.45	2.77	0.60	0.75
23	A'	644	644	0.96	3.12	0.75	0.86
24	A'	437	437	0.50	3.97	0.35	0.52
25	A'	186	186	2.34	0.55	0.54	0.70
26	A"	1054	1054	0.01	0.24	0.75	0.86
27	A"	1038	1038	0.03	0.02	0.75	0.86
28	A"	996	996	2.15	4.98	0.75	0.86
29	A"	950	950	0.68	0.47	0.75	0.86
30	A"	910	910	0.02	5.63	0.75	0.86
31	A"	776	776	19.60	1.95	0.75	0.86
32	A"	733	733	7.03	0.19	0.75	0.86
33	A"	472	472	2.49	0.21	0.75	0.86
34	A"	422	422	0.01	0.01	0.75	0.86
35	A"	232	232	3.01	1.08	0.75	0.86
36	A"	112	112	1.48	1.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.033	-0.393
C3	-0.720	-1.763
C4	0.630	-2.176
C5	1.664	-1.218
C6	1.351	0.153
C7	-0.337	2.064
O8	-1.506	2.533
H9	0.580	2.720
H10	-2.079	-0.050
H11	-1.523	-2.513
H12	0.875	-3.248
H13	2.714	-1.544
H14	2.153	0.906

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4173	2.4484	2.8248	2.4483	1.4159	1.5243	2.4683	2.2201	2.1718	3.4455	3.9245	3.4449	2.1782
C2	1.4173		1.4053	2.4384	2.8208	2.4456	2.5535	2.9640	3.5064	1.1007	2.1761	3.4342	3.9202	3.4410
C3	2.4484	1.4053		1.4114	2.4454	2.8211	3.8458	4.3673	4.6679	2.1865	1.0994	2.1793	3.4411	3.9215
C4	2.8248	2.4384	1.4114		1.4100	2.4386	4.3492	5.1711	4.8971	3.4435	2.1794	1.0997	2.1785	3.4385
C5	2.4483	2.8208	2.4454	1.4100		1.4069	3.8444	4.9115	4.0853	3.9213	3.4406	2.1781	1.0994	2.1801
C6	1.4159	2.4456	2.8211	2.4386	1.4069		2.5497	3.7182	2.6806	3.4359	3.9205	3.4346	2.1769	1.1004
C7	1.5243	2.5535	3.8458	4.3492	3.8444	2.5497		1.2592	1.1279	2.7393	4.7281	5.4488	4.7253	2.7465
O8	2.4683	2.9640	4.3673	5.1711	4.9115	3.7182	1.2592		2.0941	2.6462	5.0461	6.2524	5.8678	4.0045
H9	2.2201	3.5064	4.6679	4.8971	4.0853	2.6806	1.1279	2.0941		3.8402	5.6403	5.9761	4.7687	2.4015
H10	2.1718	1.1007	2.1865	3.4435	3.9213	3.4359	2.7393	2.6462	3.8402		2.5246	4.3535	5.0207	4.3391
H11	3.4455	2.1761	1.0994	2.1794	3.4406	3.9205	4.7281	5.0461	5.6403	2.5246		2.5085	4.3472	5.0209
H12	3.9245	3.4342	2.1793	1.0997	2.1781	3.4346	5.4488	6.2524	5.9761	4.3535	2.5085		2.5078	4.3468
H13	3.4449	3.9202	3.4411	2.1785	1.0994	2.1769	4.7253	5.8678	4.7687	5.0207	4.3472	2.5078		2.5134
H14	2.1782	3.4410	3.9215	3.4385	2.1801	1.1004	2.7465	4.0045	2.4015	4.3391	5.0209	4.3468	2.5134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.322	C1	C2	H10	118.660
C1	C6	C5	120.308	C1	C6	H14	119.382
C1	C7	O8	124.660	C1	C7	H9	112.812
C2	C1	C6	119.360	C2	C1	C7	120.420
C2	C3	C4	119.919	C2	C3	H11	120.143
C3	C2	H10	121.018	C3	C4	C5	120.162
C3	C4	H12	119.917	C4	C3	H11	119.938
C4	C5	C6	119.929	C4	C5	H13	119.979
C5	C4	H12	119.921	C5	C6	H14	120.310
C6	C1	C7	120.220	C6	C5	H13	120.093
O8	C7	H9	122.528

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: TPSSh/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	-0.024
2	C	-0.066
3	C	-0.073
4	C	-0.068
5	C	-0.073
6	C	-0.069
7	C	0.079
8	O	-0.161
9	H	0.053
10	H	0.087
11	H	0.080
12	H	0.080
13	H	0.079
14	H	0.077

	x	y	z	Total
	1.325	-1.266	0.000	1.833
CHELPG
AIM
ESP

	x	y	z
x	8.509	-1.051	0.000
y	-1.051	10.337	0.000
z	0.000	0.000	1.320

<r²>	268.042
(<r²>)^1/2	16.372

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)