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	hartrees
Energy at 0K	-231.325279
Energy at 298.15K	-231.331084
HF Energy	-231.325279
Nuclear repulsion energy	155.420665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3044	18.77
2	A'	3140	3038	0.36
3	A'	3101	3001	13.27
4	A'	3016	2918	11.03
5	A'	2889	2795	152.85
6	A'	1770	1713	111.89
7	A'	1674	1619	242.74
8	A'	1482	1434	32.91
9	A'	1432	1385	5.21
10	A'	1409	1364	1.62
11	A'	1327	1283	6.30
12	A'	1321	1278	23.40
13	A'	1139	1102	3.53
14	A'	1028	995	15.09
15	A'	891	862	33.93
16	A'	743	719	44.54
17	A'	395	382	2.91
18	A'	202	195	5.05
19	A"	3056	2956	8.95
20	A"	1476	1428	8.02
21	A"	1083	1048	2.34
22	A"	1038	1004	1.38
23	A"	1008	975	32.19
24	A"	780	755	0.25
25	A"	238	231	3.41
26	A"	204	197	0.86
27	A"	137	133	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.475	0.547	0.000
C2	0.000	0.684	0.000
C3	0.811	-0.376	0.000
C4	2.302	-0.329	0.000
O5	-2.078	-0.500	0.000
H6	-2.027	1.508	0.000
H7	0.396	1.694	0.000
H8	0.351	-1.359	0.000
H9	2.679	0.693	0.000
H10	2.699	-0.848	0.876
H11	2.699	-0.848	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4816	2.4656	3.8777	1.2080	1.1083	2.1944	2.6400	4.1564	4.4878	4.4878
C2	1.4816		1.3350	2.5154	2.3916	2.1884	1.0845	2.0736	2.6787	3.2252	3.2252
C3	2.4656	1.3350		1.4919	2.8916	3.4068	2.1115	1.0856	2.1518	2.1343	2.1343
C4	3.8777	2.5154	1.4919		4.3834	4.7033	2.7801	2.2065	1.0891	1.0927	1.0927
O5	1.2080	2.3916	2.8916	4.3834		2.0085	3.3062	2.5765	4.9038	4.8692	4.8692
H6	1.1083	2.1884	3.4068	4.7033	2.0085		2.4301	3.7255	4.7761	5.3536	5.3536
H7	2.1944	1.0845	2.1115	2.7801	3.3062	2.4301		3.0538	2.4931	3.5409	3.5409
H8	2.6400	2.0736	1.0856	2.2065	2.5765	3.7255	3.0538		3.1031	2.5577	2.5577
H9	4.1564	2.6787	2.1518	1.0891	4.9038	4.7761	2.4931	3.1031		1.7726	1.7726
H10	4.4878	3.2252	2.1343	1.0927	4.8692	5.3536	3.5409	2.5577	1.7726		1.7512
H11	4.4878	3.2252	2.1343	1.0927	4.8692	5.3536	3.5409	2.5577	1.7726	1.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.097	C1	C2	H7	116.704
C2	C1	O5	125.241	C2	C1	H6	114.567
C2	C3	C4	125.612	C2	C3	H8	117.517
C3	C2	H7	121.199	C3	C4	H9	112.022
C3	C4	H10	110.381	C3	C4	H11	110.381
C4	C3	H8	116.872	O5	C1	H6	120.191
H9	C4	H10	108.679	H9	C4	H11	108.679
H10	C4	H11	106.522

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

using model chemistry: B3LYPultrafine/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	-0.036
2	C	-0.145
3	C	-0.008
4	C	-0.650
5	O	-0.669
6	H	0.425
7	H	0.176
8	H	0.248
9	H	0.230
10	H	0.215
11	H	0.215

	x	y	z	Total
	3.079	1.367	0.000	3.368
CHELPG
AIM
ESP

	x	y	z
x	11.367	-1.090	0.000
y	-1.090	8.327	0.000
z	0.000	0.000	5.673

<r²>	147.434
(<r²>)^1/2	12.142

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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