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	hartrees
Energy at 0K	-230.062389
Energy at 298.15K	-230.068167
Nuclear repulsion energy	154.166679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3053	2.56
2	A'	3065	3031	9.39
3	A'	3030	2997	4.31
4	A'	2957	2925	2.58
5	A'	2744	2714	109.56
6	A'	1766	1747	274.26
7	A'	1686	1668	83.76
8	A'	1404	1388	26.32
9	A'	1349	1334	2.86
10	A'	1334	1320	20.80
11	A'	1271	1258	5.35
12	A'	1219	1205	9.47
13	A'	1138	1126	46.50
14	A'	1112	1100	9.54
15	A'	911	902	35.06
16	A'	535	529	7.37
17	A'	455	450	3.10
18	A'	203	200	5.72
19	A"	3013	2980	1.45
20	A"	1392	1376	12.46
21	A"	1019	1008	0.60
22	A"	991	981	1.75
23	A"	965	954	39.33
24	A"	774	766	0.03
25	A"	306	303	7.78
26	A"	202	200	0.68
27	A"	126	125	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	2.353	-0.481	0.000
C2	0.895	-0.637	0.000
C3	0.000	0.352	0.000
C4	-1.414	0.051	0.000
O5	-2.302	0.872	0.000
H6	-1.641	-1.054	0.000
H7	0.293	1.408	0.000
H8	0.499	-1.663	0.000
H9	2.655	0.574	0.000
H10	2.801	-0.976	0.877
H11	2.801	-0.976	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4663	2.4964	3.8044	4.8475	4.0347	2.7950	2.1985	1.0979	1.1023	1.1023
C2	1.4663		1.3343	2.4092	3.5351	2.5699	2.1315	1.0999	2.1367	2.1253	2.1253
C3	2.4964	1.3343		1.4458	2.3596	2.1609	1.0951	2.0766	2.6646	3.2218	3.2218
C4	3.8044	2.4092	1.4458		1.2097	1.1272	2.1806	2.5686	4.1029	4.4260	4.4260
O5	4.8475	3.5351	2.3596	1.2097		2.0361	2.6492	3.7781	4.9659	5.4975	5.4975
H6	4.0347	2.5699	2.1609	1.1272	2.0361		3.1300	2.2253	4.5942	4.5283	4.5283
H7	2.7950	2.1315	1.0951	2.1806	2.6492	3.1300		3.0778	2.5051	3.5696	3.5696
H8	2.1985	1.0999	2.0766	2.5686	3.7781	2.2253	3.0778		3.1072	2.5573	2.5573
H9	1.0979	2.1367	2.6646	4.1029	4.9659	4.5942	2.5051	3.1072		1.7872	1.7872
H10	1.1023	2.1253	3.2218	4.4260	5.4975	4.5283	3.5696	2.5573	1.7872		1.7546
H11	1.1023	2.1253	3.2218	4.4260	5.4975	4.5283	3.5696	2.5573	1.7872	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.032	C1	C2	H8	117.191
C2	C1	H9	112.082	C2	C1	H10	110.875
C2	C1	H11	110.875	C2	C3	C4	120.080
C2	C3	H7	122.354	C3	C2	H8	116.777
C3	C4	O5	125.155	C3	C4	H6	113.665
C4	C3	H7	117.566	O5	C4	H6	121.179
H9	C1	H10	108.641	H9	C1	H11	108.641
H10	C1	H11	105.477

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

using model chemistry: LSDA/cc-pVTZ

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	-0.306
2	C	-0.112
3	C	-0.094
4	C	0.072
5	O	-0.222
6	H	0.031
7	H	0.129
8	H	0.123
9	H	0.118
10	H	0.130
11	H	0.130

	x	y	z	Total
	3.765	-1.838	0.000	4.190
CHELPG
AIM
ESP

	x	y	z
x	11.770	-1.821	0.000
y	-1.821	8.057	0.000
z	0.000	0.000	4.845

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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