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	hartrees
Energy at 0K	-306.369323
Energy at 298.15K	-306.375969
HF Energy	-306.369323
Nuclear repulsion energy	220.314099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3668	111.58
2	A'	3226	3072	3.10
3	A'	3212	3058	1.86
4	A'	3157	3006	10.82
5	A'	3058	2912	11.56
6	A'	1865	1775	528.61
7	A'	1756	1672	24.84
8	A'	1489	1418	17.57
9	A'	1415	1348	45.70
10	A'	1406	1339	109.14
11	A'	1337	1273	3.25
12	A'	1295	1233	6.64
13	A'	1216	1158	196.77
14	A'	1133	1079	24.49
15	A'	987	939	11.85
16	A'	898	855	22.68
17	A'	637	607	57.22
18	A'	506	482	3.61
19	A'	389	371	3.36
20	A'	200	190	1.14
21	A"	3121	2972	7.84
22	A"	1480	1409	10.26
23	A"	1081	1030	5.01
24	A"	1014	966	40.40
25	A"	876	834	14.70
26	A"	706	672	32.38
27	A"	535	510	104.29
28	A"	207	197	0.53
29	A"	187	178	0.75
30	A"	95	90	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.374	0.000
C2	0.000	0.615	0.000
C3	1.294	0.282	0.000
C4	2.419	1.267	0.000
O5	-0.678	-1.659	0.000
O6	-2.272	-0.084	0.000
H7	-0.332	1.649	0.000
H8	1.556	-0.775	0.000
H9	2.053	2.296	0.000
H10	3.054	1.121	0.879
H11	3.054	1.121	-0.879
H12	-1.474	-2.211	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4770	2.4794	3.8798	1.3519	1.2100	2.1625	2.6838	4.1291	4.4992	4.4992	1.8759
C2	1.4770		1.3361	2.5049	2.3729	2.3772	1.0860	2.0866	2.6531	3.2185	3.2185	3.1877
C3	2.4794	1.3361		1.4951	2.7669	3.5847	2.1244	1.0889	2.1523	2.1392	2.1392	3.7253
C4	3.8798	2.5049	1.4951		4.2603	4.8813	2.7771	2.2165	1.0922	1.0951	1.0951	5.2202
O5	1.3519	2.3729	2.7669	4.2603		2.2409	3.3260	2.4030	4.8061	4.7361	4.7361	0.9688
O6	1.2100	2.3772	3.5847	4.8813	2.2409		2.6012	3.8903	4.9364	5.5314	5.5314	2.2723
H7	2.1625	1.0860	2.1244	2.7771	3.3260	2.6012		3.0727	2.4710	3.5387	3.5387	4.0257
H8	2.6838	2.0866	1.0889	2.2165	2.4030	3.8903	3.0727		3.1108	2.5711	2.5711	3.3535
H9	4.1291	2.6531	2.1523	1.0922	4.8061	4.9364	2.4710	3.1108		1.7774	1.7774	5.7231
H10	4.4992	3.2185	2.1392	1.0951	4.7361	5.5314	3.5387	2.5711	1.7774		1.7589	5.6905
H11	4.4992	3.2185	2.1392	1.0951	4.7361	5.5314	3.5387	2.5711	1.7774	1.7589		5.6905
H12	1.8759	3.1877	3.7253	5.2202	0.9688	2.2723	4.0257	3.3535	5.7231	5.6905	5.6905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.541	C1	C2	H7	114.207
C1	O5	H12	106.705	C2	C1	O5	113.957
C2	C1	O6	124.126	C2	C3	C4	124.345
C2	C3	H8	118.385	C3	C2	H7	122.252
C3	C4	H9	111.641	C3	C4	H10	110.405
C3	C4	H11	110.405	C4	C3	H8	117.270
O5	C1	O6	121.917	H9	C4	H10	108.700
H9	C4	H11	108.700	H10	C4	H11	106.847

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

using model chemistry: M06-2X/6-31+G**

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	0.349
2	C	0.038
3	C	0.050
4	C	-0.720
5	O	-0.527
6	O	-0.475
7	H	0.171
8	H	0.186
9	H	0.170
10	H	0.181
11	H	0.181
12	H	0.397

	x	y	z	Total
	2.816	-0.380	0.000	2.841
CHELPG
AIM
ESP

	x	y	z
x	11.742	0.619	0.000
y	0.619	7.598	0.000
z	0.000	0.000	5.294

<r²>	199.945
(<r²>)^1/2	14.140

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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