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	hartrees
Energy at 0K	-231.322281
Energy at 298.15K	-231.328118
Nuclear repulsion energy	155.481606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3044	20.23
2	A'	3143	3038	0.18
3	A'	3103	2999	14.12
4	A'	3017	2916	11.34
5	A'	2884	2788	166.57
6	A'	1780	1720	102.44
7	A'	1679	1623	221.62
8	A'	1484	1434	31.02
9	A'	1434	1386	5.07
10	A'	1411	1364	1.51
11	A'	1329	1285	5.04
12	A'	1323	1279	24.02
13	A'	1140	1102	3.71
14	A'	1029	994	15.48
15	A'	892	862	33.88
16	A'	745	721	44.11
17	A'	396	383	2.92
18	A'	203	196	4.95
19	A"	3057	2955	10.84
20	A"	1477	1428	7.79
21	A"	1084	1048	1.98
22	A"	1039	1005	1.69
23	A"	1010	977	31.44
24	A"	781	755	0.19
25	A"	244	235	3.65
26	A"	205	199	0.80
27	A"	147	143	5.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.469	0.553	0.000
C2	0.000	0.685	0.000
C3	0.809	-0.378	0.000
C4	2.297	-0.337	0.000
O5	-2.076	-0.494	0.000
H6	-2.021	1.515	0.000
H7	0.400	1.693	0.000
H8	0.339	-1.357	0.000
H9	2.681	0.682	0.000
H10	2.694	-0.860	0.874
H11	2.694	-0.860	-0.874

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4749	2.4608	3.8697	1.2109	1.1086	2.1895	2.6301	4.1520	4.4829	4.4829
C2	1.4749		1.3353	2.5139	2.3875	2.1850	1.0849	2.0695	2.6810	3.2266	3.2266
C3	2.4608	1.3353		1.4886	2.8871	3.4044	2.1107	1.0860	2.1513	2.1336	2.1336
C4	3.8697	2.5139	1.4886		4.3756	4.6984	2.7781	2.2075	1.0892	1.0935	1.0935
O5	1.2109	2.3875	2.8871	4.3756		2.0098	3.3043	2.5641	4.9002	4.8635	4.8635
H6	1.1086	2.1850	3.4044	4.6984	2.0098		2.4283	3.7169	4.7754	5.3517	5.3517
H7	2.1895	1.0849	2.1107	2.7781	3.3043	2.4283		3.0505	2.4945	3.5419	3.5419
H8	2.6301	2.0695	1.0860	2.2075	2.5641	3.7169	3.0505		3.1052	2.5611	2.5611
H9	4.1520	2.6810	2.1513	1.0892	4.9002	4.7754	2.4945	3.1052		1.7729	1.7729
H10	4.4829	3.2266	2.1336	1.0935	4.8635	5.3517	3.5419	2.5611	1.7729		1.7483
H11	4.4829	3.2266	2.1336	1.0935	4.8635	5.3517	3.5419	2.5611	1.7729	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.166	C1	C2	H7	116.776
C2	C1	O5	125.191	C2	C1	H6	114.766
C2	C3	C4	125.716	C2	C3	H8	117.081
C3	C2	H7	121.058	C3	C4	H9	112.215
C3	C4	H10	110.510	C3	C4	H11	110.510
C4	C3	H8	117.203	O5	C1	H6	120.043
H9	C4	H10	108.625	H9	C4	H11	108.625
H10	C4	H11	106.144

All results from a given calculation for C₄H₆O (cis-2-butenal)

using model chemistry: B3LYP/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	0.132
2	C	-0.160
3	C	-0.051
4	C	-0.267
5	O	-0.272
6	H	0.052
7	H	0.114
8	H	0.138
9	H	0.099
10	H	0.108
11	H	0.108

	x	y	z	Total
	2.942	1.319	0.000	3.224
CHELPG
AIM
ESP

	x	y	z
x	10.648	-1.180	0.000
y	-1.180	7.881	0.000
z	0.000	0.000	4.757

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (cis-2-butenal)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O (cis-2-butenal)