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	hartrees
Energy at 0K	-191.892853
Energy at 298.15K	-191.899357
HF Energy	-191.892853
Nuclear repulsion energy	118.216051

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'	3296	2968	45.30	56.61	0.75	0.86
2	A'	3222	2901	51.91	267.74	0.02	0.04
3	A'	3213	2893	119.63	54.14	0.28	0.44
4	A'	3189	2872	8.88	71.30	0.44	0.62
5	A'	1887	1699	173.41	10.96	0.28	0.44
6	A'	1649	1485	10.04	7.67	0.75	0.86
7	A'	1622	1460	21.29	16.63	0.75	0.86
8	A'	1577	1420	10.62	2.05	0.20	0.33
9	A'	1541	1388	7.00	8.38	0.69	0.81
10	A'	1508	1358	12.65	3.52	0.50	0.66
11	A'	1216	1095	18.30	6.47	0.45	0.62
12	A'	1113	1002	2.53	6.00	0.71	0.83
13	A'	918	827	11.88	17.17	0.19	0.32
14	A'	717	646	15.04	3.09	0.75	0.86
15	A'	274	247	12.31	0.96	0.55	0.71
16	A"	3310	2980	51.90	34.12	0.75	0.86
17	A"	3233	2911	22.54	85.50	0.75	0.86
18	A"	1643	1479	9.43	14.92	0.75	0.86
19	A"	1403	1263	0.87	10.88	0.75	0.86
20	A"	1274	1147	0.63	0.70	0.75	0.86
21	A"	996	897	2.21	2.43	0.75	0.86
22	A"	767	690	5.53	2.62	0.75	0.86
23	A"	237	214	1.09	0.67	0.75	0.86
24	A"	131	118	7.11	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.461	0.457	0.000
C2	0.000	0.916	0.000
C3	-1.004	-0.210	0.000
O4	-0.720	-1.396	0.000
H5	2.125	1.314	0.000
H6	1.679	-0.145	0.873
H7	1.679	-0.145	-0.873
H8	-0.210	1.539	0.867
H9	-0.210	1.539	-0.867
H10	-2.049	0.093	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5319	2.5536	2.8624	1.0838	1.0825	1.0825	2.1716	2.1716	3.5296
C2	1.5319		1.5085	2.4222	2.1616	2.1696	2.1696	1.0875	1.0875	2.2086
C3	2.5536	1.5085		1.2199	3.4798	2.8215	2.8215	2.1066	2.1066	1.0889
O4	2.8624	2.4222	1.2199		3.9293	2.8426	2.8426	3.1024	3.1024	1.9964
H5	1.0838	2.1616	3.4798	3.9293		1.7581	1.7581	2.5008	2.5008	4.3491
H6	1.0825	2.1696	2.8215	2.8426	1.7581		1.7456	2.5307	3.0708	3.8364
H7	1.0825	2.1696	2.8215	2.8426	1.7581	1.7456		3.0708	2.5307	3.8364
H8	2.1716	1.0875	2.1066	3.1024	2.5008	2.5307	3.0708		1.7334	2.4947
H9	2.1716	1.0875	2.1066	3.1024	2.5008	3.0708	2.5307	1.7334		2.4947
H10	3.5296	2.2086	1.0889	1.9964	4.3491	3.8364	3.8364	2.4947	2.4947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.251	C1	C2	H8	110.861
C1	C2	H9	110.861	C2	C1	H5	110.284
C2	C1	H6	111.000	C2	C1	H7	111.000
C2	C3	O4	124.854	C2	C3	H10	115.549
C3	C2	H8	107.371	C3	C2	H9	107.371
O4	C3	H10	119.597	H5	C1	H6	108.492
H5	C1	H7	108.492	H6	C1	H7	107.470
H8	C2	H9	105.685

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HF/SDD

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	-0.538
2	C	-0.361
3	C	0.148
4	O	-0.359
5	H	0.177
6	H	0.194
7	H	0.194
8	H	0.193
9	H	0.193
10	H	0.159

	x	y	z	Total
	-0.294	3.507	0.000	3.519
CHELPG
AIM
ESP

	x	y	z
x	4.757	-0.114	0.000
y	-0.114	5.441	0.000
z	0.000	0.000	3.727

<r²>	85.477
(<r²>)^1/2	9.245

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)