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	hartrees
Energy at 0K	-345.527123
Energy at 298.15K
HF Energy	-345.527123
Nuclear repulsion energy	318.707229

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'	3113	3105	12.79	197.84	0.14	0.25
2	A'	3104	3096	29.23	154.72	0.15	0.26
3	A'	3093	3085	27.41	96.05	0.75	0.86
4	A'	3082	3074	2.12	103.64	0.68	0.81
5	A'	3072	3064	7.37	45.91	0.48	0.65
6	A'	2769	2762	168.90	164.53	0.31	0.47
7	A'	1697	1693	220.53	69.62	0.38	0.55
8	A'	1581	1577	31.65	81.74	0.52	0.68
9	A'	1564	1560	14.33	11.38	0.51	0.67
10	A'	1479	1475	0.71	0.95	0.32	0.49
11	A'	1446	1443	13.40	2.13	0.25	0.40
12	A'	1386	1383	4.82	3.11	0.56	0.72
13	A'	1324	1321	4.03	0.80	0.74	0.85
14	A'	1303	1300	16.35	1.14	0.50	0.67
15	A'	1185	1182	38.92	13.61	0.32	0.49
16	A'	1162	1159	4.36	4.87	0.52	0.68
17	A'	1157	1154	42.79	14.95	0.26	0.41
18	A'	1072	1069	5.21	0.56	0.32	0.48
19	A'	1014	1011	2.78	6.32	0.10	0.18
20	A'	989	987	1.06	32.48	0.09	0.17
21	A'	813	811	30.45	11.74	0.13	0.24
22	A'	646	644	21.47	3.10	0.36	0.53
23	A'	617	615	0.27	5.98	0.75	0.86
24	A'	430	429	0.26	7.14	0.35	0.52
25	A'	216	215	6.78	0.58	0.53	0.70
26	A"	992	990	0.83	5.37	0.75	0.86
27	A"	961	958	0.00	0.25	0.75	0.86
28	A"	936	934	0.11	0.14	0.75	0.86
29	A"	897	895	1.27	0.31	0.75	0.86
30	A"	828	826	0.07	2.23	0.75	0.86
31	A"	736	734	42.82	0.59	0.75	0.86
32	A"	682	680	34.52	0.14	0.75	0.86
33	A"	454	453	6.33	0.39	0.75	0.86
34	A"	405	404	0.05	0.00	0.75	0.86
35	A"	234	234	6.73	1.15	0.75	0.86
36	A"	120	120	2.91	2.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.045	-0.370
C3	-0.749	-1.736
C4	0.591	-2.166
C5	1.636	-1.228
C6	1.340	0.142
C7	-0.305	2.036
O8	-1.427	2.521
H9	0.601	2.699
H10	-2.076	-0.010
H11	-1.557	-2.471
H12	0.819	-3.234
H13	2.675	-1.565
H14	2.148	0.879

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4117	2.4327	2.8072	2.4371	1.4096	1.4895	2.4104	2.2038	2.1575	3.4239	3.8995	3.4277	2.1685
C2	1.4117		1.3974	2.4293	2.8152	2.4398	2.5181	2.9163	3.4827	1.0914	2.1621	3.4173	3.9071	3.4288
C3	2.4327	1.3974		1.4076	2.4388	2.8091	3.7985	4.3105	4.6357	2.1765	1.0921	2.1690	3.4280	3.9028
C4	2.8072	2.4293	1.4076		1.4041	2.4260	4.2966	5.1028	4.8647	3.4289	2.1697	1.0923	2.1682	3.4200
C5	2.4371	2.8152	2.4388	1.4041		1.4011	3.7977	4.8412	4.0610	3.9063	3.4264	2.1660	1.0920	2.1686
C6	1.4096	2.4398	2.8091	2.4260	1.4011		2.5092	3.6496	2.6620	3.4192	3.9012	3.4156	2.1667	1.0937
C7	1.4895	2.5181	3.7985	4.2966	3.7977	2.5092		1.2225	1.1218	2.7065	4.6781	5.3890	4.6743	2.7115
O8	2.4104	2.9163	4.3105	5.1028	4.8412	3.6496	1.2225		2.0356	2.6130	4.9936	6.1779	5.7898	3.9335
H9	2.2038	3.4827	4.6357	4.8647	4.0610	2.6620	1.1218	2.0356		3.8081	5.6020	5.9369	4.7419	2.3881
H10	2.1575	1.0914	2.1765	3.4289	3.9063	3.4192	2.7065	2.6130	3.8081		2.5147	4.3328	4.9982	4.3159
H11	3.4239	2.1621	1.0921	2.1697	3.4264	3.9012	4.6781	4.9936	5.6020	2.5147		2.4958	4.3273	4.9949
H12	3.8995	3.4173	2.1690	1.0923	2.1660	3.4156	5.3890	6.1779	5.9369	4.3328	2.4958		2.4952	4.3227
H13	3.4277	3.9071	3.4280	2.1682	1.0920	2.1667	4.6743	5.7898	4.7419	4.9982	4.3273	2.4952		2.5011
H14	2.1685	3.4288	3.9028	3.4200	2.1686	1.0937	2.7115	3.9335	2.3881	4.3159	4.9949	4.3227	2.5011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.995	C1	C2	H10	118.513
C1	C6	C5	120.242	C1	C6	H14	119.519
C1	C7	O8	125.153	C1	C7	H9	114.387
C2	C1	C6	119.719	C2	C1	C7	120.422
C2	C3	C4	120.014	C2	C3	H11	120.066
C3	C2	H10	121.492	C3	C4	C5	120.310
C3	C4	H12	119.841	C4	C3	H11	119.920
C4	C5	C6	119.720	C4	C5	H13	120.088
C5	C4	H12	119.848	C5	C6	H14	120.239
C6	C1	C7	119.859	C6	C5	H13	120.192
O8	C7	H9	120.461

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: BLYP/6-311G*

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	-0.150
3	C	-0.179
4	C	-0.159
5	C	-0.179
6	C	-0.180
7	C	0.049
8	O	-0.257
9	H	0.137
10	H	0.197
11	H	0.188
12	H	0.187
13	H	0.186
14	H	0.186

	x	y	z	Total
	2.152	-2.493	0.000	3.293
CHELPG
AIM
ESP

	x	y	z
x	13.466	-1.154	0.000
y	-1.154	16.196	0.000
z	0.000	0.000	4.837

<r²>	265.653
(<r²>)^1/2	16.299

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)