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	hartrees
Energy at 0K	-306.621431
Energy at 298.15K	-306.628118
HF Energy	-306.621431
Nuclear repulsion energy	220.309792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3629	80.86
2	A'	3185	3066	4.72
3	A'	3163	3045	2.76
4	A'	3110	2993	12.86
5	A'	3022	2909	12.97
6	A'	1786	1719	443.44
7	A'	1706	1642	24.89
8	A'	1485	1429	18.02
9	A'	1413	1360	7.20
10	A'	1372	1321	77.35
11	A'	1339	1289	5.01
12	A'	1308	1259	5.93
13	A'	1194	1149	208.47
14	A'	1115	1074	49.44
15	A'	971	935	20.91
16	A'	878	845	23.51
17	A'	631	607	50.31
18	A'	503	484	2.78
19	A'	385	371	3.18
20	A'	194	187	1.19
21	A"	3065	2950	10.61
22	A"	1478	1422	8.18
23	A"	1081	1040	2.51
24	A"	1014	976	36.53
25	A"	878	845	10.69
26	A"	706	680	32.24
27	A"	574	553	79.42
28	A"	213	205	0.21
29	A"	192	185	0.59
30	A"	106	102	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.089	-0.385	0.000
C2	0.000	0.603	0.000
C3	1.298	0.300	0.000
C4	2.403	1.302	0.000
O5	-0.679	-1.681	0.000
O6	-2.265	-0.100	0.000
H7	-0.339	1.631	0.000
H8	1.584	-0.745	0.000
H9	2.026	2.324	0.000
H10	3.043	1.168	0.876
H11	3.043	1.168	-0.876
H12	-1.483	-2.221	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4710	2.4841	3.8785	1.3594	1.2094	2.1512	2.6977	4.1284	4.5007	4.5007	1.8772
C2	1.4710		1.3334	2.5024	2.3830	2.3713	1.0820	2.0806	2.6579	3.2165	3.2165	3.1896
C3	2.4841	1.3334		1.4914	2.7986	3.5854	2.1101	1.0837	2.1509	2.1364	2.1364	3.7533
C4	3.8785	2.5024	1.4914		4.2888	4.8735	2.7614	2.2053	1.0893	1.0931	1.0931	5.2447
O5	1.3594	2.3830	2.7986	4.2888		2.2396	3.3293	2.4484	4.8326	4.7680	4.7680	0.9684
O6	1.2094	2.3713	3.5854	4.8735	2.2396		2.5892	3.9026	4.9277	5.5268	5.5268	2.2605
H7	2.1512	1.0820	2.1101	2.7614	3.3293	2.5892		3.0571	2.4641	3.5241	3.5241	4.0178
H8	2.6977	2.0806	1.0837	2.2053	2.4484	3.9026	3.0571		3.1012	2.5606	2.5606	3.4031
H9	4.1284	2.6579	2.1509	1.0893	4.8326	4.9277	2.4641	3.1012		1.7717	1.7717	5.7414
H10	4.5007	3.2165	2.1364	1.0931	4.7680	5.5268	3.5241	2.5606	1.7717		1.7513	5.7211
H11	4.5007	3.2165	2.1364	1.0931	4.7680	5.5268	3.5241	2.5606	1.7717	1.7513		5.7211
H12	1.8772	3.1896	3.7533	5.2447	0.9684	2.2605	4.0178	3.4031	5.7414	5.7211	5.7211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.623	C1	C2	H7	113.964
C1	O5	H12	106.283	C2	C1	O5	114.630
C2	C1	O6	124.133	C2	C3	C4	124.616
C2	C3	H8	118.443	C3	C2	H7	121.412
C3	C4	H9	111.968	C3	C4	H10	110.560
C3	C4	H11	110.560	C4	C3	H8	116.941
O5	C1	O6	121.236	H9	C4	H10	108.550
H9	C4	H11	108.550	H10	C4	H11	106.469

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

using model chemistry: B3LYP/Def2TZVPP

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	0.333
2	C	-0.201
3	C	-0.050
4	C	-0.201
5	O	-0.275
6	O	-0.319
7	H	0.116
8	H	0.123
9	H	0.083
10	H	0.096
11	H	0.096
12	H	0.201

	x	y	z	Total
	2.852	-0.290	0.000	2.867
CHELPG
AIM
ESP

	x	y	z
x	12.099	1.020	0.000
y	1.020	8.087	0.000
z	0.000	0.000	5.476

<r²>	200.225
(<r²>)^1/2	14.150

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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