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	hartrees
Energy at 0K	-231.080707
Energy at 298.15K	-231.089559
HF Energy	-231.080707
Nuclear repulsion energy	173.043027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	2918	55.34
2	A'	3181	2883	15.99
3	A'	3154	2858	36.62
4	A'	3142	2848	37.47
5	A'	3069	2782	114.59
6	A'	1992	1806	227.42
7	A'	1627	1474	6.77
8	A'	1608	1458	1.43
9	A'	1577	1429	10.23
10	A'	1544	1400	8.10
11	A'	1540	1396	8.12
12	A'	1529	1386	15.32
13	A'	1432	1298	2.20
14	A'	1219	1105	11.13
15	A'	1108	1004	1.35
16	A'	1026	930	7.12
17	A'	913	828	3.14
18	A'	739	670	24.08
19	A'	369	334	1.15
20	A'	209	189	9.89
21	A"	3225	2923	82.11
22	A"	3194	2895	5.71
23	A"	3160	2864	13.62
24	A"	1616	1465	6.22
25	A"	1433	1299	0.17
26	A"	1366	1238	0.00
27	A"	1271	1152	0.00
28	A"	1033	937	0.12
29	A"	855	775	0.82
30	A"	727	659	1.90
31	A"	264	239	0.01
32	A"	179	162	3.76
33	A"	90	82	3.30

Atom	x (Å)	y (Å)	z (Å)
C1	2.275	-0.376	0.000
H2	2.794	-1.326	0.000
H3	2.600	0.176	0.875
H4	2.600	0.176	-0.875
C5	0.765	-0.577	0.000
H6	0.468	-1.158	-0.864
H7	0.468	-1.158	0.864
C8	0.000	0.740	0.000
H9	0.261	1.348	0.864
H10	0.261	1.348	-0.864
C11	-1.495	0.609	0.000
H12	-2.056	1.546	0.000
O13	-2.083	-0.417	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0827	1.0847	1.0847	1.5242	2.1507	2.1507	2.5342	2.7884	2.7884	3.8966	4.7386	4.3590
H2	1.0827		1.7494	1.7494	2.1635	2.4873	2.4873	3.4751	3.7833	3.7833	4.7052	5.6368	4.9616
H3	1.0847	1.7494		1.7510	2.1690	3.0584	2.5153	2.8012	2.6166	3.1422	4.2101	4.9323	4.8018
H4	1.0847	1.7494	1.7510		2.1690	2.5153	3.0584	2.8012	3.1422	2.6166	4.2101	4.9323	4.8018
C5	1.5242	2.1635	2.1690	2.1690		1.0828	1.0828	1.5229	2.1691	2.1691	2.5516	3.5302	2.8524
H6	2.1507	2.4873	3.0584	2.5153	1.0828		1.7288	2.1374	3.0510	2.5141	2.7786	3.7985	2.7939
H7	2.1507	2.4873	2.5153	3.0584	1.0828	1.7288		2.1374	2.5141	3.0510	2.7786	3.7985	2.7939
C8	2.5342	3.4751	2.8012	2.8012	1.5229	2.1374	2.1374		1.0882	1.0882	1.5006	2.2084	2.3831
H9	2.7884	3.7833	2.6166	3.1422	2.1691	3.0510	2.5141	1.0882		1.7286	2.0917	2.4809	3.0588
H10	2.7884	3.7833	3.1422	2.6166	2.1691	2.5141	3.0510	1.0882	1.7286		2.0917	2.4809	3.0588
C11	3.8966	4.7052	4.2101	4.2101	2.5516	2.7786	2.7786	1.5006	2.0917	2.0917		1.0923	1.1826
H12	4.7386	5.6368	4.9323	4.9323	3.5302	3.7985	3.7985	2.2084	2.4809	2.4809	1.0923		1.9628
O13	4.3590	4.9616	4.8018	4.8018	2.8524	2.7939	2.7939	2.3831	3.0588	3.0588	1.1826	1.9628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.013	C1	C5	H7	110.013
C1	C5	C8	112.543	H2	C1	H3	107.629
H2	C1	H4	107.629	H2	C1	C5	111.046
H3	C1	H4	107.626	H3	C1	C5	111.362
H4	C1	C5	111.362	C5	C8	H9	111.257
C5	C8	H10	111.257	C5	C8	C11	115.113
H6	C5	H7	105.936	H6	C5	C8	109.056
H7	C5	C8	109.056	C8	C11	H12	115.910
C8	C11	O13	124.870	H9	C8	H10	105.168
H9	C8	C11	106.716	H10	C8	C11	106.716
H12	C11	O13	119.220

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: HF/Def2TZVPP

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	-0.175
2	H	0.066
3	H	0.047
4	H	0.047
5	C	-0.002
6	H	0.041
7	H	0.041
8	C	-0.045
9	H	0.046
10	H	0.046
11	C	0.257
12	H	0.031
13	O	-0.399

	x	y	z	Total
	1.945	2.125	0.000	2.881
CHELPG
AIM
ESP

	x	y	z
x	8.102	-0.057	0.000
y	-0.057	7.388	0.000
z	0.000	0.000	5.965

<r²>	154.519
(<r²>)^1/2	12.431

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)