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	hartrees
Energy at 0K	-345.623520
Energy at 298.15K
HF Energy	-345.623520
Nuclear repulsion energy	319.970385

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'	3205	3116	11.92	263.34	0.11	0.20
2	A'	3198	3110	17.26	85.34	0.16	0.28
3	A'	3187	3099	16.21	97.67	0.75	0.85
4	A'	3175	3087	1.34	96.20	0.69	0.82
5	A'	3163	3076	5.96	51.17	0.44	0.61
6	A'	2874	2795	147.55	159.55	0.30	0.46
7	A'	1771	1722	228.57	71.07	0.36	0.53
8	A'	1649	1603	27.86	78.53	0.52	0.69
9	A'	1632	1587	13.27	10.37	0.52	0.68
10	A'	1517	1475	1.31	0.92	0.31	0.47
11	A'	1481	1440	12.48	1.64	0.29	0.45
12	A'	1408	1369	6.58	3.52	0.61	0.76
13	A'	1380	1342	5.97	0.59	0.75	0.86
14	A'	1324	1287	15.77	1.67	0.51	0.68
15	A'	1226	1192	53.63	22.35	0.26	0.41
16	A'	1177	1145	12.77	5.68	0.21	0.35
17	A'	1174	1142	7.38	9.18	0.56	0.72
18	A'	1094	1064	6.15	0.80	0.20	0.34
19	A'	1041	1013	2.08	12.89	0.10	0.18
20	A'	1010	982	0.37	24.19	0.09	0.16
21	A'	836	813	29.85	10.66	0.14	0.24
22	A'	651	633	21.26	3.32	0.38	0.55
23	A'	616	599	0.79	5.34	0.75	0.86
24	A'	435	423	0.16	6.16	0.36	0.53
25	A'	209	203	7.46	0.52	0.52	0.69
26	A"	1032	1003	0.21	5.43	0.75	0.86
27	A"	1016	988	0.01	0.47	0.75	0.86
28	A"	999	971	0.04	0.13	0.75	0.86
29	A"	945	919	0.98	0.59	0.75	0.86
30	A"	869	845	0.03	3.93	0.75	0.86
31	A"	764	743	35.14	1.17	0.75	0.86
32	A"	705	685	22.25	0.18	0.75	0.86
33	A"	466	453	5.55	0.41	0.75	0.86
34	A"	413	402	0.06	0.01	0.75	0.86
35	A"	241	234	6.31	1.08	0.75	0.86
36	A"	125	121	3.01	2.77	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.579
C2	-1.037	-0.371
C3	-0.733	-1.731
C4	0.606	-2.150
C5	1.642	-1.209
C6	1.338	0.155
C7	-0.321	2.026
O8	-1.451	2.480
H9	0.573	2.701
H10	-2.068	-0.012
H11	-1.535	-2.472
H12	0.841	-3.216
H13	2.683	-1.540
H14	2.139	0.900

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4060	2.4231	2.7948	2.4272	1.4038	1.4819	2.3920	2.1982	2.1507	3.4153	3.8873	3.4185	2.1631
C2	1.4060		1.3933	2.4212	2.8068	2.4327	2.5012	2.8813	3.4683	1.0917	2.1594	3.4095	3.8989	3.4209
C3	2.4231	1.3933		1.4030	2.4319	2.8013	3.7789	4.2720	4.6202	2.1762	1.0922	2.1648	3.4210	3.8952
C4	2.7948	2.4212	1.4030		1.3996	2.4182	4.2767	5.0664	4.8505	3.4232	2.1654	1.0925	2.1642	3.4137
C5	2.4272	2.8068	2.4319	1.3996		1.3971	3.7832	4.8142	4.0529	3.8982	3.4193	2.1616	1.0920	2.1668
C6	1.4038	2.4327	2.8013	2.4182	1.3971		2.5003	3.6315	2.6582	3.4104	3.8935	3.4079	2.1635	1.0940
C7	1.4819	2.5012	3.7789	4.2767	3.7832	2.5003		1.2183	1.1205	2.6842	4.6588	5.3692	4.6620	2.7048
O8	2.3920	2.8813	4.2720	5.0664	4.8142	3.6315	1.2183		2.0363	2.5678	4.9533	6.1408	5.7664	3.9223
H9	2.1982	3.4683	4.6202	4.8505	4.0529	2.6582	1.1205	2.0363		3.7864	5.5862	5.9233	4.7365	2.3859
H10	2.1507	1.0917	2.1762	3.4232	3.8982	3.4104	2.6842	2.5678	3.7864		2.5170	4.3280	4.9902	4.3048
H11	3.4153	2.1594	1.0922	2.1654	3.4193	3.8935	4.6588	4.9533	5.5862	2.5170		2.4905	4.3196	4.9874
H12	3.8873	3.4095	2.1648	1.0925	2.1616	3.4079	5.3692	6.1408	5.9233	4.3280	2.4905		2.4899	4.3165
H13	3.4185	3.8989	3.4210	2.1642	1.0920	2.1635	4.6620	5.7664	4.7365	4.9902	4.3196	2.4899		2.5004
H14	2.1631	3.4209	3.8952	3.4137	2.1668	1.0940	2.7048	3.9223	2.3859	4.3048	4.9874	4.3165	2.5004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.897	C1	C2	H10	118.321
C1	C6	C5	120.124	C1	C6	H14	119.480
C1	C7	O8	124.422	C1	C7	H9	114.563
C2	C1	C6	119.945	C2	C1	C7	119.990
C2	C3	C4	119.958	C2	C3	H11	120.151
C3	C2	H10	121.782	C3	C4	C5	120.389
C3	C4	H12	119.813	C4	C3	H11	119.891
C4	C5	C6	119.687	C4	C5	H13	120.083
C5	C4	H12	119.798	C5	C6	H14	120.396
C6	C1	C7	120.065	C6	C5	H13	120.230
O8	C7	H9	121.015

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: TPSSh/cc-pVDZ

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	-0.133
2	C	0.053
3	C	0.018
4	C	0.019
5	C	0.016
6	C	0.015
7	C	0.232
8	O	-0.219
9	H	-0.009
10	H	0.002
11	H	0.005
12	H	0.004
13	H	0.003
14	H	-0.007

	x	y	z	Total
	2.122	-2.287	0.000	3.119
CHELPG
AIM
ESP

	x	y	z
x	13.130	-1.069	0.000
y	-1.069	15.575	0.000
z	0.000	0.000	4.380

<r²>	262.767
(<r²>)^1/2	16.210

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)