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	hartrees
Energy at 0K	-231.059008
Energy at 298.15K	-231.064844
HF Energy	-231.059008
Nuclear repulsion energy	155.964248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3049	15.84
2	A'	3162	3039	2.04
3	A'	3133	3011	10.87
4	A'	3037	2919	9.18
5	A'	2909	2796	159.96
6	A'	1809	1739	115.93
7	A'	1704	1638	218.77
8	A'	1475	1418	32.81
9	A'	1433	1377	5.90
10	A'	1401	1346	1.73
11	A'	1323	1272	4.51
12	A'	1316	1265	25.32
13	A'	1150	1105	4.28
14	A'	1035	995	13.16
15	A'	897	862	35.86
16	A'	749	720	43.10
17	A'	396	381	3.38
18	A'	201	194	4.88
19	A"	3089	2969	7.78
20	A"	1468	1411	8.93
21	A"	1080	1038	2.34
22	A"	1043	1003	1.69
23	A"	1010	971	33.10
24	A"	779	749	0.16
25	A"	242	233	3.51
26	A"	207	199	0.98
27	A"	147	141	6.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.464	0.551	0.000
C2	0.000	0.690	0.000
C3	0.803	-0.374	0.000
C4	2.285	-0.338	0.000
O5	-2.060	-0.499	0.000
H6	-2.025	1.509	0.000
H7	0.404	1.698	0.000
H8	0.325	-1.351	0.000
H9	2.671	0.681	0.000
H10	2.681	-0.863	0.874
H11	2.681	-0.863	-0.874

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4708	2.4493	3.8528	1.2072	1.1093	2.1918	2.6111	4.1372	4.4660	4.4660
C2	1.4708		1.3335	2.5051	2.3783	2.1839	1.0859	2.0664	2.6710	3.2190	3.2190
C3	2.4493	1.3335		1.4817	2.8660	3.3976	2.1105	1.0876	2.1452	2.1278	2.1278
C4	3.8528	2.5051	1.4817		4.3475	4.6882	2.7717	2.2064	1.0898	1.0940	1.0940
O5	1.2072	2.3783	2.8660	4.3475		2.0077	3.3007	2.5321	4.8758	4.8344	4.8344
H6	1.1093	2.1839	3.3976	4.6882	2.0077		2.4356	3.7007	4.7679	5.3413	5.3413
H7	2.1918	1.0859	2.1105	2.7717	3.3007	2.4356		3.0498	2.4849	3.5366	3.5366
H8	2.6111	2.0664	1.0876	2.2064	2.5321	3.7007	3.0498		3.1040	2.5601	2.5601
H9	4.1372	2.6710	2.1452	1.0898	4.8758	4.7679	2.4849	3.1040		1.7744	1.7744
H10	4.4660	3.2190	2.1278	1.0940	4.8344	5.3413	3.5366	2.5601	1.7744		1.7484
H11	4.4660	3.2190	2.1278	1.0940	4.8344	5.3413	3.5366	2.5601	1.7744	1.7484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.640	C1	C2	H7	117.231
C2	C1	O5	124.973	C2	C1	H6	114.935
C2	C3	C4	125.635	C2	C3	H8	116.831
C3	C2	H7	121.129	C3	C4	H9	112.177
C3	C4	H10	110.499	C3	C4	H11	110.499
C4	C3	H8	117.534	O5	C1	H6	120.092
H9	C4	H10	108.686	H9	C4	H11	108.686
H10	C4	H11	106.084

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

using model chemistry: HSEh1PBE/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	0.139
2	C	-0.177
3	C	-0.061
4	C	-0.258
5	O	-0.268
6	H	0.052
7	H	0.117
8	H	0.138
9	H	0.099
10	H	0.110
11	H	0.110

	x	y	z	Total
	2.921	1.315	0.000	3.203
CHELPG
AIM
ESP

	x	y	z
x	10.539	-1.170	0.000
y	-1.170	7.819	0.000
z	0.000	0.000	4.747

<r²>	145.709
(<r²>)^1/2	12.071

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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