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	hartrees
Energy at 0K	-231.143564
Energy at 298.15K	-231.149381
Nuclear repulsion energy	152.995406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3061	6.68
2	A'	3158	3021	26.12
3	A'	3141	3005	1.65
4	A'	3048	2916	12.65
5	A'	2896	2770	116.60
6	A'	1814	1736	279.59
7	A'	1730	1655	46.71
8	A'	1507	1441	19.03
9	A'	1438	1376	1.90
10	A'	1431	1369	4.51
11	A'	1339	1281	3.44
12	A'	1286	1231	0.55
13	A'	1179	1128	57.67
14	A'	1113	1064	17.58
15	A'	952	911	26.96
16	A'	544	520	9.19
17	A'	460	440	2.44
18	A'	207	198	6.20
19	A"	3104	2970	11.55
20	A"	1500	1435	9.89
21	A"	1076	1030	0.58
22	A"	1036	991	5.30
23	A"	1008	965	31.15
24	A"	793	759	0.03
25	A"	298	285	7.62
26	A"	201	192	0.50
27	A"	130	125	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	2.380	-0.500	0.000
C2	0.897	-0.657	0.000
C3	0.000	0.341	0.000
C4	-1.440	0.060	0.000
O5	-2.309	0.909	0.000
H6	-1.700	-1.024	0.000
H7	0.298	1.388	0.000
H8	0.521	-1.683	0.000
H9	2.680	0.552	0.000
H10	2.822	-0.988	0.879
H11	2.822	-0.988	-0.879

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4911	2.5242	3.8605	4.8960	4.1132	2.8100	2.2037	1.0939	1.0981	1.0981
C2	1.4911		1.3416	2.4443	3.5680	2.6227	2.1302	1.0929	2.1542	2.1414	2.1414
C3	2.5242	1.3416		1.4667	2.3777	2.1800	1.0886	2.0893	2.6888	3.2402	3.2402
C4	3.8605	2.4443	1.4667		1.2151	1.1153	2.1871	2.6230	4.1493	4.4753	4.4753
O5	4.8960	3.5680	2.3777	1.2151		2.0275	2.6507	3.8371	5.0020	5.5400	5.5400
H6	4.1132	2.6227	2.1800	1.1153	2.0275		3.1322	2.3157	4.6550	4.6060	4.6060
H7	2.8100	2.1302	1.0886	2.1871	2.6507	3.1322		3.0784	2.5243	3.5751	3.5751
H8	2.2037	1.0929	2.0893	2.6230	3.8371	2.3157	3.0784		3.1078	2.5593	2.5593
H9	1.0939	2.1542	2.6888	4.1493	5.0020	4.6550	2.5243	3.1078		1.7786	1.7786
H10	1.0981	2.1414	3.2402	4.4753	5.5400	4.6060	3.5751	2.5593	1.7786		1.7583
H11	1.0981	2.1414	3.2402	4.4753	5.5400	4.6060	3.5751	2.5593	1.7786	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.937	C1	C2	H8	116.194
C2	C1	H9	111.975	C2	C1	H10	110.677
C2	C1	H11	110.677	C2	C3	C4	120.943
C2	C3	H7	122.113	C3	C2	H8	117.870
C3	C4	O5	124.635	C3	C4	H6	114.507
C4	C3	H7	116.944	O5	C4	H6	120.858
H9	C1	H10	108.469	H9	C1	H11	108.469
H10	C1	H11	106.376

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.566	-0.303
2	C	-0.109	0.056
3	C	-0.181	-0.370
4	C	0.217	0.455
5	O	-0.419	-0.430
6	H	0.119	-0.023
7	H	0.179	0.194
8	H	0.174	0.096
9	H	0.193	0.109
10	H	0.196	0.109
11	H	0.196	0.109

	x	y	z	Total
	3.450	-1.930	0.000	3.954
CHELPG
AIM
ESP	3.463	-1.915	0.000	3.957

<r²>	160.804
(<r²>)^1/2	12.681

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

using model chemistry: B3PW91/6-31G*

States and conformations

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