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	hartrees
Energy at 0K	-304.713000
Energy at 298.15K	-304.719776
HF Energy	-304.713000
Nuclear repulsion energy	219.685368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3417	39.09
2	A'	3245	3098	2.74
3	A'	3218	3072	0.73
4	A'	3158	3015	10.29
5	A'	3062	2923	8.50
6	A'	1803	1721	278.87
7	A'	1734	1655	16.67
8	A'	1549	1478	19.98
9	A'	1466	1399	16.10
10	A'	1412	1348	65.74
11	A'	1365	1303	4.40
12	A'	1338	1277	0.25
13	A'	1186	1132	140.52
14	A'	1118	1067	112.01
15	A'	992	947	26.23
16	A'	887	846	22.93
17	A'	621	593	55.72
18	A'	500	477	4.67
19	A'	399	381	3.38
20	A'	204	194	0.63
21	A"	3115	2974	8.98
22	A"	1546	1475	13.46
23	A"	1119	1068	0.86
24	A"	1044	997	60.66
25	A"	905	864	7.19
26	A"	713	681	50.03
27	A"	574	548	126.41
28	A"	214	205	0.23
29	A"	198	189	1.15
30	A"	120	114	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.106	-0.331	0.000
C2	0.000	0.629	0.000
C3	1.281	0.257	0.000
C4	2.439	1.205	0.000
O5	-0.660	-1.637	0.000
O6	-2.300	-0.052	0.000
H7	-0.302	1.669	0.000
H8	1.507	-0.805	0.000
H9	2.107	2.247	0.000
H10	3.070	1.037	0.882
H11	3.070	1.037	-0.882
H12	-1.453	-2.232	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4649	2.4584	3.8633	1.3796	1.2260	2.1558	2.6553	4.1196	4.4818	4.4818	1.9321
C2	1.4649		1.3339	2.5058	2.3605	2.3987	1.0828	2.0803	2.6564	3.2198	3.2198	3.2089
C3	2.4584	1.3339		1.4963	2.7124	3.5941	2.1213	1.0861	2.1542	2.1413	2.1413	3.6972
C4	3.8633	2.5058	1.4963		4.2050	4.9025	2.7800	2.2157	1.0931	1.0972	1.0972	5.1920
O5	1.3796	2.3605	2.7124	4.2050		2.2801	3.3254	2.3214	4.7690	4.6736	4.6736	0.9908
O6	1.2260	2.3987	3.5941	4.9025	2.2801		2.6368	3.8803	4.9706	5.5494	5.5494	2.3386
H7	2.1558	1.0828	2.1213	2.7800	3.3254	2.6368		3.0650	2.4778	3.5423	3.5423	4.0671
H8	2.6553	2.0803	1.0861	2.2157	2.3214	3.8803	3.0650		3.1103	2.5717	2.5717	3.2855
H9	4.1196	2.6564	2.1542	1.0931	4.7690	4.9706	2.4778	3.1103		1.7796	1.7796	5.7212
H10	4.4818	3.2198	2.1413	1.0972	4.6736	5.5494	3.5423	2.5717	1.7796		1.7633	5.6495
H11	4.4818	3.2198	2.1413	1.0972	4.6736	5.5494	3.5423	2.5717	1.7796	1.7633		5.6495
H12	1.9321	3.2089	3.6972	5.1920	0.9908	2.3386	4.0671	3.2855	5.7212	5.6495	5.6495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.829	C1	C2	H7	114.764
C1	O5	H12	108.069	C2	C1	O5	112.134
C2	C1	O6	125.866	C2	C3	C4	124.497
C2	C3	H8	118.194	C3	C2	H7	122.407
C3	C4	H9	111.655	C3	C4	H10	110.366
C3	C4	H11	110.366	C4	C3	H8	117.310
O5	C1	O6	122.000	H9	C4	H10	108.687
H9	C4	H11	108.687	H10	C4	H11	106.941

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)

using model chemistry: mPW1PW91/3-21G

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	0.649
2	C	-0.300
3	C	-0.160
4	C	-0.684
5	O	-0.591
6	O	-0.511
7	H	0.242
8	H	0.257
9	H	0.233
10	H	0.242
11	H	0.242
12	H	0.381

	x	y	z	Total
	2.396	-0.493	0.000	2.446
CHELPG
AIM
ESP

	x	y	z
x	10.176	0.705	0.000
y	0.705	6.415	0.000
z	0.000	0.000	3.077

<r²>	198.633
(<r²>)^1/2	14.094

All results from a given calculation for C4H6O2 (Crotonic Acid)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)