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	hartrees
Energy at 0K	-231.196156
Energy at 298.15K	-231.201982
Nuclear repulsion energy	153.331988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3053	9.60
2	A'	3136	3019	31.51
3	A'	3118	3002	0.93
4	A'	3032	2919	14.40
5	A'	2872	2765	124.22
6	A'	1800	1733	307.64
7	A'	1719	1655	50.66
8	A'	1496	1440	22.60
9	A'	1427	1374	2.75
10	A'	1418	1365	7.11
11	A'	1334	1284	3.75
12	A'	1281	1233	0.51
13	A'	1171	1127	56.87
14	A'	1105	1064	19.89
15	A'	947	912	28.58
16	A'	544	524	9.35
17	A'	460	442	2.58
18	A'	207	199	6.34
19	A"	3083	2968	14.05
20	A"	1489	1434	12.10
21	A"	1071	1031	0.98
22	A"	1030	992	5.42
23	A"	1005	967	39.76
24	A"	791	762	0.00
25	A"	299	288	8.62
26	A"	197	190	0.37
27	A"	129	124	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	2.376	-0.497	0.000
C2	0.896	-0.654	0.000
C3	0.000	0.339	0.000
C4	-1.439	0.061	0.000
O5	-2.304	0.905	0.000
H6	-1.703	-1.022	0.000
H7	0.296	1.386	0.000
H8	0.521	-1.679	0.000
H9	2.680	0.551	0.000
H10	2.818	-0.985	0.877
H11	2.818	-0.985	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4882	2.5191	3.8561	4.8857	4.1128	2.8060	2.2001	1.0918	1.0960	1.0960
C2	1.4882		1.3377	2.4425	3.5597	2.6252	2.1264	1.0920	2.1527	2.1380	2.1380
C3	2.5191	1.3377		1.4658	2.3724	2.1802	1.0881	2.0845	2.6883	3.2346	3.2346
C4	3.8561	2.4425	1.4658		1.2083	1.1149	2.1834	2.6211	4.1482	4.4706	4.4706
O5	4.8857	3.5597	2.3724	1.2083		2.0188	2.6442	3.8285	4.9963	5.5294	5.5294
H6	4.1128	2.6252	2.1802	1.1149	2.0188		3.1299	2.3187	4.6568	4.6053	4.6053
H7	2.8060	2.1264	1.0881	2.1834	2.6442	3.1299		3.0736	2.5256	3.5707	3.5707
H8	2.2001	1.0920	2.0845	2.6211	3.8285	2.3187	3.0736		3.1046	2.5550	2.5550
H9	1.0918	2.1527	2.6883	4.1482	4.9963	4.6568	2.5256	3.1046		1.7742	1.7742
H10	1.0960	2.1380	3.2346	4.4706	5.5294	4.6053	3.5707	2.5550	1.7742		1.7530
H11	1.0960	2.1380	3.2346	4.4706	5.5294	4.6053	3.5707	2.5550	1.7742	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.026	C1	C2	H8	116.163
C2	C1	H9	112.194	C2	C1	H10	110.731
C2	C1	H11	110.731	C2	C3	C4	121.136
C2	C3	H7	122.132	C3	C2	H8	117.811
C3	C4	O5	124.757	C3	C4	H6	114.618
C4	C3	H7	116.732	O5	C4	H6	120.624
H9	C1	H10	108.379	H9	C1	H11	108.379
H10	C1	H11	106.204

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

using model chemistry: B3PW91/6-311G*

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	-0.687
2	C	-0.166
3	C	-0.260
4	C	0.107
5	O	-0.310
6	H	0.153
7	H	0.218
8	H	0.216
9	H	0.240
10	H	0.244
11	H	0.244

	x	y	z	Total
	3.449	-1.950	0.000	3.962
CHELPG
AIM
ESP

<r²>	160.599
(<r²>)^1/2	12.673

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

using model chemistry: B3PW91/6-311G*

States and conformations

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