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	hartrees
Energy at 0K	-306.491366
Energy at 298.15K	-306.498078
HF Energy	-306.491366
Nuclear repulsion energy	220.928800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3668	84.06
2	A'	3210	3071	4.41
3	A'	3186	3048	3.93
4	A'	3144	3008	12.21
5	A'	3046	2914	13.04
6	A'	1843	1764	429.35
7	A'	1734	1659	29.42
8	A'	1484	1420	18.99
9	A'	1410	1349	31.22
10	A'	1402	1341	79.11
11	A'	1337	1279	4.63
12	A'	1298	1241	5.99
13	A'	1217	1164	223.90
14	A'	1131	1082	27.17
15	A'	984	941	16.01
16	A'	892	854	22.58
17	A'	637	609	57.75
18	A'	505	484	3.47
19	A'	386	370	3.03
20	A'	193	184	1.06
21	A"	3103	2968	11.80
22	A"	1478	1414	10.64
23	A"	1077	1030	2.65
24	A"	1019	974	40.35
25	A"	878	840	14.26
26	A"	711	681	40.20
27	A"	580	555	83.91
28	A"	210	201	0.28
29	A"	193	185	0.74
30	A"	103	98	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.372	0.000
C2	0.000	0.607	0.000
C3	1.293	0.283	0.000
C4	2.415	1.260	0.000
O5	-0.682	-1.656	0.000
O6	-2.265	-0.077	0.000
H7	-0.332	1.639	0.000
H8	1.557	-0.771	0.000
H9	2.060	2.291	0.000
H10	3.053	1.111	0.876
H11	3.053	1.111	-0.876
H12	-1.484	-2.190	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4698	2.4779	3.8721	1.3499	1.2050	2.1509	2.6832	4.1293	4.4931	4.4931	1.8592
C2	1.4698		1.3330	2.5016	2.3634	2.3659	1.0840	2.0788	2.6604	3.2163	3.2163	3.1663
C3	2.4779	1.3330		1.4874	2.7678	3.5763	2.1163	1.0865	2.1491	2.1334	2.1334	3.7190
C4	3.8721	2.5016	1.4874		4.2535	4.8670	2.7729	2.2047	1.0904	1.0943	1.0943	5.2064
O5	1.3499	2.3634	2.7678	4.2535		2.2364	3.3134	2.4070	4.8056	4.7302	4.7302	0.9640
O6	1.2050	2.3659	3.5763	4.8670	2.2364		2.5845	3.8842	4.9303	5.5193	5.5193	2.2528
H7	2.1509	1.0840	2.1163	2.7729	3.3134	2.5845		3.0616	2.4789	3.5363	3.5363	3.9984
H8	2.6832	2.0788	1.0865	2.2047	2.4070	3.8842	3.0616		3.1028	2.5592	2.5592	3.3559
H9	4.1293	2.6604	2.1491	1.0904	4.8056	4.9303	2.4789	3.1028		1.7739	1.7739	5.7130
H10	4.4931	3.2163	2.1334	1.0943	4.7302	5.5193	3.5363	2.5592	1.7739		1.7527	5.6794
H11	4.4931	3.2163	2.1334	1.0943	4.7302	5.5193	3.5363	2.5592	1.7739	1.7527		5.6794
H12	1.8592	3.1663	3.7190	5.2064	0.9640	2.2528	3.9984	3.3559	5.7130	5.6794	5.6794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.206	C1	C2	H7	113.905
C1	O5	H12	105.716	C2	C1	O5	113.833
C2	C1	O6	124.095	C2	C3	C4	124.897
C2	C3	H8	118.093	C3	C2	H7	121.889
C3	C4	H9	112.035	C3	C4	H10	110.524
C3	C4	H11	110.524	C4	C3	H8	117.010
O5	C1	O6	122.072	H9	C4	H10	108.576
H9	C4	H11	108.576	H10	C4	H11	106.417

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

using model chemistry: mPW1PW91/6-311G**

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	0.412
2	C	-0.234
3	C	-0.093
4	C	-0.311
5	O	-0.352
6	O	-0.364
7	H	0.131
8	H	0.139
9	H	0.130
10	H	0.142
11	H	0.142
12	H	0.256

	x	y	z	Total
	2.661	-0.389	0.000	2.689
CHELPG
AIM
ESP

	x	y	z
x	11.225	0.863	0.000
y	0.863	7.295	0.000
z	0.000	0.000	4.394

<r²>	198.651
(<r²>)^1/2	14.094

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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