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	hartrees
Energy at 0K	-231.032637
Energy at 298.15K	-231.038326
HF Energy	-231.032637
Nuclear repulsion energy	154.708843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3043	21.10
2	A'	3072	3035	2.38
3	A'	3049	3012	8.89
4	A'	2955	2920	8.41
5	A'	2796	2762	172.80
6	A'	1717	1696	85.66
7	A'	1624	1605	230.46
8	A'	1428	1411	36.68
9	A'	1382	1366	3.35
10	A'	1351	1334	3.85
11	A'	1279	1264	6.59
12	A'	1272	1256	19.74
13	A'	1115	1102	3.06
14	A'	1003	991	10.28
15	A'	867	856	39.17
16	A'	725	716	37.08
17	A'	384	379	2.94
18	A'	193	191	4.66
19	A"	3002	2966	6.50
20	A"	1420	1403	8.67
21	A"	1034	1021	2.13
22	A"	997	985	0.80
23	A"	972	960	29.49
24	A"	749	740	0.04
25	A"	234	231	2.64
26	A"	198	196	1.32
27	A"	143	141	5.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.582	0.000
C2	0.000	0.685	0.000
C3	0.807	-0.395	0.000
C4	2.301	-0.345	0.000
O5	-2.082	-0.495	0.000
H6	-2.051	1.516	0.000
H7	0.430	1.690	0.000
H8	0.324	-1.375	0.000
H9	2.668	0.688	0.000
H10	2.708	-0.860	0.883
H11	2.708	-0.860	-0.883

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4669	2.4712	3.8769	1.2416	1.1039	2.1941	2.6499	4.1327	4.5009	4.5009
C2	1.4669		1.3485	2.5215	2.3931	2.2132	1.0929	2.0858	2.6681	3.2406	3.2406
C3	2.4712	1.3485		1.4955	2.8902	3.4381	2.1189	1.0925	2.1535	2.1473	2.1473
C4	3.8769	2.5215	1.4955		4.3857	4.7338	2.7644	2.2298	1.0960	1.0999	1.0999
O5	1.2416	2.3931	2.8902	4.3857		2.0109	3.3294	2.5614	4.8949	4.8844	4.8844
H6	1.1039	2.2132	3.4381	4.7338	2.0109		2.4880	3.7414	4.7917	5.3924	5.3924
H7	2.1941	1.0929	2.1189	2.7644	3.3294	2.4880		3.0670	2.4519	3.5312	3.5312
H8	2.6499	2.0858	1.0925	2.2298	2.5614	3.7414	3.0670		3.1228	2.5945	2.5945
H9	4.1327	2.6681	2.1535	1.0960	4.8949	4.7917	2.4519	3.1228		1.7820	1.7820
H10	4.5009	3.2406	2.1473	1.0999	4.8844	5.3924	3.5312	2.5945	1.7820		1.7655
H11	4.5009	3.2406	2.1473	1.0999	4.8844	5.3924	3.5312	2.5945	1.7820	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.687	C1	C2	H7	117.245
C2	C1	O5	123.938	C2	C1	H6	118.149
C2	C3	C4	124.821	C2	C3	H8	117.017
C3	C2	H7	120.068	C3	C4	H9	111.474
C3	C4	H10	110.739	C3	C4	H11	110.739
C4	C3	H8	118.162	O5	C1	H6	117.913
H9	C4	H10	108.490	H9	C4	H11	108.490
H10	C4	H11	106.753

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.101
2	C	-0.113
3	C	-0.047
4	C	-0.189
5	O	-0.257
6	H	0.046
7	H	0.081
8	H	0.100
9	H	0.082
10	H	0.098
11	H	0.098

	x	y	z	Total
	3.063	1.204	0.000	3.291
CHELPG
AIM
ESP

	x	y	z
x	11.511	-1.230	0.000
y	-1.230	8.306	0.000
z	0.000	0.000	5.216

<r²>	148.072
(<r²>)^1/2	12.168

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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