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	hartrees
Energy at 0K	-231.203629
Energy at 298.15K	-231.209495
Nuclear repulsion energy	153.134949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3070	4.85
2	A'	3168	3036	22.55
3	A'	3151	3019	0.10
4	A'	3048	2921	10.93
5	A'	2913	2792	92.79
6	A'	1792	1718	365.35
7	A'	1727	1655	53.53
8	A'	1461	1400	20.82
9	A'	1405	1346	3.01
10	A'	1391	1333	5.17
11	A'	1322	1266	3.65
12	A'	1271	1218	0.83
13	A'	1177	1128	62.18
14	A'	1117	1070	12.79
15	A'	940	901	29.34
16	A'	544	521	8.47
17	A'	461	442	2.42
18	A'	209	200	7.18
19	A"	3112	2983	7.86
20	A"	1453	1392	9.19
21	A"	1063	1019	2.81
22	A"	1030	988	0.61
23	A"	1005	963	39.54
24	A"	796	763	0.01
25	A"	302	290	8.01
26	A"	205	196	0.37
27	A"	130	124	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	2.377	-0.496	0.000
C2	0.898	-0.656	0.000
C3	0.000	0.342	0.000
C4	-1.437	0.058	0.000
O5	-2.306	0.905	0.000
H6	-1.702	-1.027	0.000
H7	0.299	1.392	0.000
H8	0.517	-1.683	0.000
H9	2.673	0.559	0.000
H10	2.817	-0.986	0.880
H11	2.817	-0.986	-0.880

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4878	2.5199	3.8538	4.8873	4.1127	2.8072	2.2061	1.0954	1.0995	1.0995
C2	1.4878		1.3420	2.4414	3.5632	2.6254	2.1333	1.0953	2.1511	2.1371	2.1371
C3	2.5199	1.3420		1.4647	2.3734	2.1835	1.0915	2.0899	2.6816	3.2360	3.2360
C4	3.8538	2.4414	1.4647		1.2131	1.1165	2.1887	2.6177	4.1402	4.4677	4.4677
O5	4.8873	3.5632	2.3734	1.2131		2.0238	2.6492	3.8299	4.9904	5.5307	5.5307
H6	4.1127	2.6254	2.1835	1.1165	2.0238		3.1382	2.3142	4.6528	4.6035	4.6035
H7	2.8072	2.1333	1.0915	2.1887	2.6492	3.1382		3.0825	2.5160	3.5734	3.5734
H8	2.2061	1.0953	2.0899	2.6177	3.8299	2.3142	3.0825		3.1100	2.5589	2.5589
H9	1.0954	2.1511	2.6816	4.1402	4.9904	4.6528	2.5160	3.1100		1.7838	1.7838
H10	1.0995	2.1371	3.2360	4.4677	5.5307	4.6035	3.5734	2.5589	1.7838		1.7606
H11	1.0995	2.1371	3.2360	4.4677	5.5307	4.6035	3.5734	2.5589	1.7838	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.796	C1	C2	H8	116.486
C2	C1	H9	111.863	C2	C1	H10	110.482
C2	C1	H11	110.482	C2	C3	C4	120.816
C2	C3	H7	122.147	C3	C2	H8	117.718
C3	C4	O5	124.561	C3	C4	H6	114.868
C4	C3	H7	117.038	O5	C4	H6	120.571
H9	C1	H10	108.727	H9	C1	H11	108.727
H10	C1	H11	106.382

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)

using model chemistry: mPW1PW91/aug-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	0.075
2	C	0.435
3	C	1.130
4	C	0.563
5	O	-0.575
6	H	-0.257
7	H	-0.617
8	H	-0.643
9	H	-0.173
10	H	0.030
11	H	0.030

	x	y	z	Total
	3.732	-2.097	0.000	4.281
CHELPG
AIM
ESP

	x	y	z
x	11.796	-1.948	0.000
y	-1.948	8.223	0.000
z	0.000	0.000	5.607

<r²>	160.942
(<r²>)^1/2	12.686

All results from a given calculation for CHOCHCHCH3 (2-Butenal)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)