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	hartrees
Energy at 0K	-231.181504
Energy at 298.15K	-231.187259
HF Energy	-231.181504
Nuclear repulsion energy	152.873454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3062	9.55
2	A'	3073	3026	29.05
3	A'	3055	3009	0.25
4	A'	2968	2922	14.16
5	A'	2786	2743	121.18
6	A'	1699	1673	315.14
7	A'	1652	1627	65.55
8	A'	1453	1431	22.17
9	A'	1385	1364	3.85
10	A'	1378	1357	4.20
11	A'	1302	1282	3.48
12	A'	1255	1235	0.00
13	A'	1144	1127	60.86
14	A'	1074	1058	17.95
15	A'	925	911	31.03
16	A'	534	526	6.92
17	A'	453	446	2.10
18	A'	206	203	6.10
19	A"	3012	2966	10.62
20	A"	1446	1424	7.81
21	A"	1043	1027	1.26
22	A"	1000	985	8.82
23	A"	978	963	28.86
24	A"	776	765	0.00
25	A"	291	286	6.83
26	A"	190	187	0.41
27	A"	120	118	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	2.381	-0.502	0.000
C2	0.899	-0.661	0.000
C3	0.000	0.338	0.000
C4	-1.439	0.063	0.000
O5	-2.311	0.916	0.000
H6	-1.703	-1.022	0.000
H7	0.303	1.384	0.000
H8	0.520	-1.686	0.000
H9	2.679	0.550	0.000
H10	2.821	-0.992	0.878
H11	2.821	-0.992	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4907	2.5245	3.8613	4.9006	4.1167	2.8052	2.2054	1.0930	1.0977	1.0977
C2	1.4907		1.3437	2.4473	3.5755	2.6265	2.1294	1.0923	2.1530	2.1392	2.1392
C3	2.5245	1.3437		1.4650	2.3816	2.1796	1.0886	2.0894	2.6872	3.2400	3.2400
C4	3.8613	2.4473	1.4650		1.2189	1.1174	2.1860	2.6262	4.1464	4.4757	4.4757
O5	4.9006	3.5755	2.3816	1.2189		2.0310	2.6554	3.8443	5.0027	5.5445	5.5445
H6	4.1167	2.6265	2.1796	1.1174	2.0310		3.1326	2.3199	4.6553	4.6085	4.6085
H7	2.8052	2.1294	1.0886	2.1860	2.6554	3.1326		3.0768	2.5175	3.5709	3.5709
H8	2.2054	1.0923	2.0894	2.6262	3.8443	2.3199	3.0768		3.1077	2.5587	2.5587
H9	1.0930	2.1530	2.6872	4.1464	5.0027	4.6553	2.5175	3.1077		1.7798	1.7798
H10	1.0977	2.1392	3.2400	4.4757	5.5445	4.6085	3.5709	2.5587	1.7798		1.7559
H11	1.0977	2.1392	3.2400	4.4757	5.5445	4.6085	3.5709	2.5587	1.7798	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.833	C1	C2	H8	116.414
C2	C1	H9	111.963	C2	C1	H10	110.557
C2	C1	H11	110.557	C2	C3	C4	121.165
C2	C3	H7	121.851	C3	C2	H8	117.753
C3	C4	O5	124.835	C3	C4	H6	114.470
C4	C3	H7	116.984	O5	C4	H6	120.695
H9	C1	H10	108.672	H9	C1	H11	108.672
H10	C1	H11	106.226

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

using model chemistry: B97D3/aug-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	-0.345
2	C	-0.212
3	C	-0.147
4	C	0.088
5	O	-0.642
6	H	0.337
7	H	0.244
8	H	0.194
9	H	0.179
10	H	0.151
11	H	0.151

	x	y	z	Total
	3.735	-2.003	0.000	4.238
CHELPG
AIM
ESP

	x	y	z
x	12.456	-1.953	0.000
y	-1.953	8.599	0.000
z	0.000	0.000	5.790

<r²>	161.638
(<r²>)^1/2	12.714

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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