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	hartrees
Energy at 0K	-306.416007
Energy at 298.15K	-306.422691
HF Energy	-306.416007
Nuclear repulsion energy	220.495709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3650	78.00
2	A'	3234	3077	4.02
3	A'	3208	3053	4.52
4	A'	3167	3014	10.53
5	A'	3062	2914	13.26
6	A'	1860	1770	394.74
7	A'	1747	1662	28.68
8	A'	1497	1424	16.46
9	A'	1424	1355	53.74
10	A'	1417	1348	73.56
11	A'	1340	1275	3.11
12	A'	1303	1239	5.71
13	A'	1219	1160	208.97
14	A'	1136	1080	24.21
15	A'	989	941	12.73
16	A'	898	855	20.61
17	A'	631	601	57.63
18	A'	504	480	3.88
19	A'	386	368	3.30
20	A'	192	183	1.06
21	A"	3126	2974	10.98
22	A"	1490	1418	9.23
23	A"	1080	1027	1.55
24	A"	1020	970	33.50
25	A"	869	827	14.75
26	A"	708	674	52.58
27	A"	590	561	78.24
28	A"	209	199	0.21
29	A"	193	184	0.56
30	A"	102	97	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.372	0.000
C2	0.000	0.607	0.000
C3	1.296	0.283	0.000
C4	2.418	1.262	0.000
O5	-0.681	-1.658	0.000
O6	-2.272	-0.077	0.000
H7	-0.331	1.641	0.000
H8	1.562	-0.772	0.000
H9	2.062	2.293	0.000
H10	3.058	1.115	0.877
H11	3.058	1.115	-0.877
H12	-1.490	-2.189	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4708	2.4813	3.8767	1.3513	1.2115	2.1538	2.6892	4.1331	4.4995	4.4995	1.8587
C2	1.4708		1.3364	2.5055	2.3658	2.3725	1.0849	2.0841	2.6632	3.2215	3.2215	3.1684
C3	2.4813	1.3364		1.4894	2.7710	3.5862	2.1194	1.0875	2.1515	2.1368	2.1368	3.7243
C4	3.8767	2.5055	1.4894		4.2587	4.8775	2.7752	2.2067	1.0914	1.0952	1.0952	5.2136
O5	1.3513	2.3658	2.7710	4.2587		2.2428	3.3173	2.4125	4.8103	4.7376	4.7376	0.9669
O6	1.2115	2.3725	3.5862	4.8775	2.2428		2.5916	3.8967	4.9391	5.5313	5.5313	2.2526
H7	2.1538	1.0849	2.1194	2.7752	3.3173	2.5916		3.0666	2.4798	3.5395	3.5395	4.0011
H8	2.6892	2.0841	1.0875	2.2067	2.4125	3.8967	3.0666		3.1056	2.5628	2.5628	3.3649
H9	4.1331	2.6632	2.1515	1.0914	4.8103	4.9391	2.4798	3.1056		1.7746	1.7746	5.7186
H10	4.4995	3.2215	2.1368	1.0952	4.7376	5.5313	3.5395	2.5628	1.7746		1.7540	5.6893
H11	4.4995	3.2215	2.1368	1.0952	4.7376	5.5313	3.5395	2.5628	1.7746	1.7540		5.6893
H12	1.8587	3.1684	3.7243	5.2136	0.9669	2.2526	4.0011	3.3649	5.7186	5.6893	5.6893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.166	C1	C2	H7	114.015
C1	O5	H12	105.398	C2	C1	O5	113.860
C2	C1	O6	124.102	C2	C3	C4	124.819
C2	C3	H8	118.226	C3	C2	H7	121.820
C3	C4	H9	112.028	C3	C4	H10	110.605
C3	C4	H11	110.605	C4	C3	H8	116.955
O5	C1	O6	122.037	H9	C4	H10	108.502
H9	C4	H11	108.502	H10	C4	H11	106.405

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

using model chemistry: mPW1PW91/6-31G**

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	0.591
2	C	-0.172
3	C	-0.071
4	C	-0.443
5	O	-0.522
6	O	-0.493
7	H	0.146
8	H	0.159
9	H	0.150
10	H	0.159
11	H	0.159
12	H	0.336

	x	y	z	Total
	2.651	-0.414	0.000	2.683
CHELPG
AIM
ESP

	x	y	z
x	10.846	0.825	0.000
y	0.825	6.968	0.000
z	0.000	0.000	3.881

<r²>	198.961
(<r²>)^1/2	14.105

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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