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	hartrees
Energy at 0K	-345.533433
Energy at 298.15K
HF Energy	-345.533433
Nuclear repulsion energy	322.958313

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'	3229	3090	10.21	288.85	0.11	0.19
2	A'	3223	3084	9.05	33.56	0.29	0.45
3	A'	3214	3076	7.53	82.93	0.75	0.86
4	A'	3203	3065	0.96	72.36	0.72	0.84
5	A'	3191	3053	4.29	50.47	0.38	0.56
6	A'	2918	2792	115.47	139.17	0.29	0.44
7	A'	1817	1739	279.78	94.52	0.35	0.52
8	A'	1670	1598	29.49	85.71	0.53	0.70
9	A'	1655	1583	11.28	9.56	0.54	0.70
10	A'	1536	1469	0.86	1.70	0.39	0.56
11	A'	1500	1435	12.70	1.49	0.26	0.41
12	A'	1429	1368	7.80	2.66	0.60	0.75
13	A'	1376	1316	5.82	1.09	0.72	0.83
14	A'	1342	1284	15.10	1.54	0.41	0.58
15	A'	1238	1185	61.40	28.24	0.23	0.37
16	A'	1193	1142	17.76	7.70	0.12	0.21
17	A'	1190	1139	6.14	8.00	0.56	0.72
18	A'	1110	1062	5.91	0.88	0.13	0.23
19	A'	1055	1010	2.72	15.47	0.06	0.11
20	A'	1023	979	0.29	28.00	0.06	0.11
21	A'	846	810	34.14	10.36	0.12	0.21
22	A'	663	634	23.35	3.31	0.32	0.48
23	A'	625	598	0.51	5.97	0.75	0.86
24	A'	442	423	0.32	5.44	0.31	0.48
25	A'	212	203	8.04	0.79	0.52	0.68
26	A"	1030	985	1.01	4.24	0.75	0.86
27	A"	1003	959	0.02	0.08	0.75	0.86
28	A"	993	950	0.04	0.26	0.75	0.86
29	A"	941	901	1.41	0.06	0.75	0.86
30	A"	872	834	0.02	0.17	0.75	0.86
31	A"	755	723	72.35	0.06	0.75	0.86
32	A"	666	637	9.99	0.09	0.75	0.86
33	A"	453	433	5.73	0.19	0.75	0.86
34	A"	411	393	0.06	0.05	0.75	0.86
35	A"	235	225	7.97	1.02	0.75	0.86
36	A"	118	113	4.52	1.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.036	-0.362
C3	-0.747	-1.711
C4	0.575	-2.138
C5	1.610	-1.217
C6	1.321	0.136
C7	-0.290	2.012
O8	-1.394	2.491
H9	0.607	2.661
H10	-2.055	-0.000
H11	-1.548	-2.437
H12	0.798	-3.196
H13	2.637	-1.554
H14	2.119	0.868

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3917	2.3977	2.7657	2.4028	1.3890	1.4732	2.3760	2.1806	2.1323	3.3798	3.8471	3.3841	2.1405
C2	1.3917		1.3801	2.3983	2.7808	2.4089	2.4879	2.8754	3.4411	1.0813	2.1377	3.3761	3.8616	3.3867
C3	2.3977	1.3801		1.3893	2.4082	2.7729	3.7507	4.2520	4.5776	2.1537	1.0811	2.1429	3.3874	3.8560
C4	2.7657	2.3983	1.3893		1.3855	2.3936	4.2388	5.0307	4.7996	3.3895	2.1440	1.0814	2.1427	3.3796
C5	2.4028	2.7808	2.4082	1.3855		1.3837	3.7457	4.7719	4.0056	3.8617	3.3855	2.1397	1.0809	2.1462
C6	1.3890	2.4089	2.7729	2.3936	1.3837		2.4717	3.5935	2.6237	3.3788	3.8540	3.3736	2.1425	1.0832
C7	1.4732	2.4879	3.7507	4.2388	3.7457	2.4717		1.2038	1.1079	2.6768	4.6234	5.3202	4.6129	2.6667
O8	2.3760	2.8754	4.2520	5.0307	4.7719	3.5935	1.2038		2.0085	2.5781	4.9310	6.0953	5.7106	3.8700
H9	2.1806	3.4411	4.5776	4.7996	4.0056	2.6237	1.1079	2.0085		3.7651	5.5356	5.8608	4.6785	2.3455
H10	2.1323	1.0813	2.1537	3.3895	3.8617	3.3788	2.6768	2.5781	3.7651		2.4892	4.2842	4.9426	4.2641
H11	3.3798	2.1377	1.0811	2.1440	3.3855	3.8540	4.6234	4.9310	5.5356	2.4892		2.4654	4.2768	4.9371
H12	3.8471	3.3761	2.1429	1.0814	2.1397	3.3736	5.3202	6.0953	5.8608	4.2842	2.4654		2.4655	4.2739
H13	3.3841	3.8616	3.3874	2.1427	1.0809	2.1425	4.6129	5.7106	4.6785	4.9426	4.2768	2.4655		2.4769
H14	2.1405	3.3867	3.8560	3.3796	2.1462	1.0832	2.6667	3.8700	2.3455	4.2641	4.9371	4.2739	2.4769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.776	C1	C2	H10	118.607
C1	C6	C5	120.128	C1	C6	H14	119.443
C1	C7	O8	124.832	C1	C7	H9	114.569
C2	C1	C6	120.064	C2	C1	C7	120.527
C2	C3	C4	119.991	C2	C3	H11	120.100
C3	C2	H10	121.617	C3	C4	C5	120.423
C3	C4	H12	119.776	C4	C3	H11	119.909
C4	C5	C6	119.618	C4	C5	H13	120.127
C5	C4	H12	119.801	C5	C6	H14	120.429
C6	C1	C7	119.410	C6	C5	H13	120.255
O8	C7	H9	120.599

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B1B95/TZVP

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	0.026
2	C	-0.093
3	C	-0.112
4	C	-0.104
5	C	-0.124
6	C	-0.092
7	C	0.050
8	O	-0.281
9	H	0.057
10	H	0.153
11	H	0.130
12	H	0.129
13	H	0.126
14	H	0.136

	x	y	z	Total
	2.315	-2.504	0.000	3.410
CHELPG
AIM
ESP

	x	y	z
x	13.301	-1.145	0.000
y	-1.145	15.593	0.000
z	0.000	0.000	6.174

<r²>	259.137
(<r²>)^1/2	16.098

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)