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	hartrees
Energy at 0K	-345.335006
Energy at 298.15K
HF Energy	-345.335006
Nuclear repulsion energy	321.072667

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'	3261	3110	14.92	257.06	0.10	0.18
2	A'	3253	3102	14.32	26.15	0.35	0.51
3	A'	3242	3092	10.97	81.34	0.74	0.85
4	A'	3230	3081	1.43	72.67	0.73	0.84
5	A'	3217	3068	5.75	46.26	0.46	0.63
6	A'	2999	2860	115.54	121.44	0.29	0.45
7	A'	1743	1663	176.87	69.19	0.32	0.49
8	A'	1690	1612	35.91	97.43	0.51	0.68
9	A'	1667	1590	29.41	21.00	0.48	0.64
10	A'	1562	1490	0.28	0.98	0.23	0.37
11	A'	1523	1452	17.51	2.42	0.29	0.45
12	A'	1449	1382	5.77	4.89	0.56	0.72
13	A'	1408	1343	3.58	1.06	0.73	0.85
14	A'	1378	1314	14.75	2.14	0.56	0.72
15	A'	1273	1214	61.26	23.24	0.27	0.42
16	A'	1229	1172	9.62	5.09	0.26	0.42
17	A'	1225	1169	9.55	10.61	0.51	0.68
18	A'	1131	1079	5.13	0.64	0.38	0.55
19	A'	1071	1021	1.92	9.14	0.13	0.22
20	A'	1041	993	0.51	26.92	0.11	0.20
21	A'	860	820	27.46	11.26	0.17	0.29
22	A'	669	638	25.54	3.46	0.39	0.56
23	A'	642	612	0.49	5.41	0.75	0.86
24	A'	453	432	0.09	6.27	0.36	0.53
25	A'	219	209	9.06	0.91	0.59	0.74
26	A"	1065	1016	1.25	3.87	0.75	0.86
27	A"	1047	998	1.54	3.96	0.75	0.86
28	A"	1032	984	0.08	0.02	0.75	0.86
29	A"	973	928	1.25	0.59	0.75	0.86
30	A"	897	855	0.06	4.55	0.75	0.86
31	A"	787	751	54.49	1.63	0.75	0.86
32	A"	726	692	32.90	0.20	0.75	0.86
33	A"	479	456	7.43	0.39	0.75	0.86
34	A"	426	407	0.11	0.04	0.75	0.86
35	A"	247	236	9.32	1.67	0.75	0.86
36	A"	129	123	5.05	2.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.576
C2	-1.032	-0.370
C3	-0.729	-1.725
C4	0.605	-2.141
C5	1.637	-1.202
C6	1.333	0.155
C7	-0.311	2.010
O8	-1.455	2.477
H9	0.563	2.682
H10	-2.056	-0.016
H11	-1.524	-2.460
H12	0.840	-3.198
H13	2.668	-1.530
H14	2.126	0.896

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4001	2.4132	2.7830	2.4164	1.3979	1.4672	2.3939	2.1804	2.1393	3.3962	3.8660	3.3988	2.1504
C2	1.4001		1.3884	2.4118	2.7957	2.4234	2.4868	2.8781	3.4441	1.0830	2.1464	3.3914	3.8781	3.4030
C3	2.4132	1.3884		1.3973	2.4224	2.7907	3.7579	4.2640	4.5924	2.1637	1.0826	2.1517	3.4027	3.8755
C4	2.7830	2.4118	1.3973		1.3946	2.4090	4.2502	5.0562	4.8229	3.4053	2.1530	1.0830	2.1517	3.3962
C5	2.4164	2.7957	2.4224	1.3946		1.3912	3.7559	4.8053	4.0296	3.8783	3.4015	2.1493	1.0825	2.1543
C6	1.3979	2.4234	2.7907	2.4090	1.3912		2.4778	3.6278	2.6411	3.3934	3.8733	3.3899	2.1500	1.0849
C7	1.4672	2.4868	3.7579	4.2502	3.7559	2.4778		1.2360	1.1027	2.6738	4.6309	5.3332	4.6260	2.6795
O8	2.3939	2.8781	4.2640	5.0562	4.8053	3.6278	1.2360		2.0286	2.5642	4.9367	6.1212	5.7491	3.9147
H9	2.1804	3.4441	4.5924	4.8229	4.0296	2.6411	1.1027	2.0286		3.7602	5.5490	5.8866	4.7083	2.3736
H10	2.1393	1.0830	2.1637	3.4053	3.8783	3.3934	2.6738	2.5642	3.7602		2.5007	4.3022	4.9608	4.2805
H11	3.3962	2.1464	1.0826	2.1530	3.4015	3.8733	4.6309	4.9367	5.5490	2.5007		2.4763	4.2942	4.9581
H12	3.8660	3.3914	2.1517	1.0830	2.1493	3.3899	5.3332	6.1212	5.8866	4.3022	2.4763		2.4756	4.2914
H13	3.3988	3.8781	3.4027	2.1517	1.0825	2.1500	4.6260	5.7491	4.7083	4.9608	4.2942	2.4756		2.4851
H14	2.1504	3.4030	3.8755	3.3962	2.1543	1.0849	2.6795	3.9147	2.3736	4.2805	4.9581	4.2914	2.4851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.858	C1	C2	H10	118.420
C1	C6	C5	120.081	C1	C6	H14	119.496
C1	C7	O8	124.428	C1	C7	H9	115.353
C2	C1	C6	120.021	C2	C1	C7	120.273
C2	C3	C4	119.947	C2	C3	H11	120.092
C3	C2	H10	121.722	C3	C4	C5	120.383
C3	C4	H12	119.806	C4	C3	H11	119.961
C4	C5	C6	119.709	C4	C5	H13	120.086
C5	C4	H12	119.811	C5	C6	H14	120.422
C6	C1	C7	119.706	C6	C5	H13	120.205
O8	C7	H9	120.219

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B1B95/6-31G

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	-0.025
2	C	-0.129
3	C	-0.164
4	C	-0.140
5	C	-0.164
6	C	-0.154
7	C	0.171
8	O	-0.403
9	H	0.133
10	H	0.199
11	H	0.170
12	H	0.169
13	H	0.168
14	H	0.171

	x	y	z	Total
	2.529	-2.611	0.000	3.635
CHELPG
AIM
ESP

	x	y	z
x	12.329	-1.248	0.000
y	-1.248	14.488	0.000
z	0.000	0.000	3.462

<r²>	261.127
(<r²>)^1/2	16.159

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)