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	hartrees
Energy at 0K	-231.140554
Energy at 298.15K	-231.146371
Nuclear repulsion energy	153.212412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3070	5.03
2	A'	3163	3040	17.45
3	A'	3137	3015	5.72
4	A'	3047	2929	11.51
5	A'	2872	2760	115.50
6	A'	1823	1753	296.20
7	A'	1736	1669	49.57
8	A'	1449	1393	19.44
9	A'	1388	1334	2.01
10	A'	1382	1328	4.59
11	A'	1301	1250	4.38
12	A'	1247	1198	3.44
13	A'	1159	1114	53.44
14	A'	1114	1070	12.62
15	A'	933	897	28.08
16	A'	539	518	8.48
17	A'	451	434	2.57
18	A'	192	184	5.83
19	A"	3112	2992	7.65
20	A"	1443	1387	8.93
21	A"	1054	1014	1.32
22	A"	1029	989	0.69
23	A"	1003	964	30.61
24	A"	793	762	0.02
25	A"	304	292	7.08
26	A"	207	199	0.54
27	A"	133	128	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.377	-0.491	0.000
C2	0.899	-0.646	0.000
C3	0.000	0.348	0.000
C4	-1.436	0.054	0.000
O5	-2.311	0.890	0.000
H6	-1.678	-1.041	0.000
H7	0.293	1.401	0.000
H8	0.514	-1.674	0.000
H9	2.680	0.564	0.000
H10	2.818	-0.983	0.880
H11	2.818	-0.983	-0.880

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4856	2.5201	3.8510	4.8864	4.0916	2.8143	2.2062	1.0970	1.1012	1.1012
C2	1.4856		1.3402	2.4376	3.5586	2.6071	2.1348	1.0974	2.1528	2.1382	2.1382
C3	2.5201	1.3402		1.4654	2.3735	2.1778	1.0929	2.0859	2.6887	3.2387	3.2387
C4	3.8510	2.4376	1.4654		1.2102	1.1214	2.1909	2.6056	4.1471	4.4663	4.4663
O5	4.8864	3.5586	2.3735	1.2102		2.0319	2.6529	3.8151	5.0014	5.5310	5.5310
H6	4.0916	2.6071	2.1778	1.1214	2.0319		3.1374	2.2819	4.6438	4.5820	4.5820
H7	2.8143	2.1348	1.0929	2.1909	2.6529	3.1374		3.0825	2.5300	3.5829	3.5829
H8	2.2062	1.0974	2.0859	2.6056	3.8151	2.2819	3.0825		3.1137	2.5612	2.5612
H9	1.0970	2.1528	2.6887	4.1471	5.0014	4.6438	2.5300	3.1137		1.7850	1.7850
H10	1.1012	2.1382	3.2387	4.4663	5.5310	4.5820	3.5829	2.5612	1.7850		1.7607
H11	1.1012	2.1382	3.2387	4.4663	5.5310	4.5820	3.5829	2.5612	1.7850	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.134	C1	C2	H8	116.527
C2	C1	H9	112.063	C2	C1	H10	110.622
C2	C1	H11	110.622	C2	C3	C4	120.584
C2	C3	H7	122.335	C3	C2	H8	117.339
C3	C4	O5	124.754	C3	C4	H6	114.027
C4	C3	H7	117.080	O5	C4	H6	121.219
H9	C1	H10	108.589	H9	C1	H11	108.589
H10	C1	H11	106.149

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

using model chemistry: B1B95/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	0.006
2	C	-0.079
3	C	-0.047
4	C	0.184
5	O	-0.216
6	H	-0.021
7	H	0.006
8	H	0.009
9	H	0.041
10	H	0.059
11	H	0.059

	x	y	z	Total
	3.338	-1.793	0.000	3.789
CHELPG
AIM
ESP

	x	y	z
x	10.472	-1.793	0.000
y	-1.793	7.326	0.000
z	0.000	0.000	3.863

<r²>	160.310
(<r²>)^1/2	12.661

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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