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	hartrees
Energy at 0K	-306.390208
Energy at 298.15K	-306.396866
HF Energy	-306.390208
Nuclear repulsion energy	219.870271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3648	85.50
2	A'	3214	3085	4.00
3	A'	3187	3060	3.89
4	A'	3144	3019	11.65
5	A'	3041	2920	13.83
6	A'	1811	1739	486.22
7	A'	1719	1651	28.95
8	A'	1482	1423	20.08
9	A'	1409	1353	13.93
10	A'	1386	1331	117.81
11	A'	1331	1278	4.02
12	A'	1298	1246	6.71
13	A'	1200	1152	202.38
14	A'	1125	1080	33.15
15	A'	978	939	18.28
16	A'	888	852	23.57
17	A'	626	601	53.81
18	A'	501	481	3.40
19	A'	384	368	3.32
20	A'	191	183	1.11
21	A"	3102	2978	8.70
22	A"	1476	1417	10.85
23	A"	1071	1028	2.78
24	A"	1007	967	41.66
25	A"	866	832	12.91
26	A"	702	674	37.76
27	A"	575	552	89.26
28	A"	209	200	0.33
29	A"	193	185	0.70
30	A"	105	101	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.374	0.000
C2	0.000	0.607	0.000
C3	1.302	0.286	0.000
C4	2.422	1.271	0.000
O5	-0.686	-1.667	0.000
O6	-2.276	-0.077	0.000
H7	-0.334	1.640	0.000
H8	1.574	-0.769	0.000
H9	2.062	2.303	0.000
H10	3.062	1.125	0.878
H11	3.062	1.125	-0.878
H12	-1.492	-2.205	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4713	2.4876	3.8839	1.3564	1.2163	2.1542	2.6993	4.1407	4.5073	4.5073	1.8734
C2	1.4713		1.3409	2.5111	2.3750	2.3764	1.0866	2.0903	2.6702	3.2277	3.2277	3.1835
C3	2.4876	1.3409		1.4915	2.7867	3.5962	2.1243	1.0893	2.1560	2.1389	2.1389	3.7435
C4	3.8839	2.5111	1.4915		4.2768	4.8872	2.7807	2.2093	1.0932	1.0970	1.0970	5.2350
O5	1.3564	2.3750	2.7867	4.2768		2.2486	3.3263	2.4317	4.8286	4.7558	4.7558	0.9695
O6	1.2163	2.3764	3.5962	4.8872	2.2486		2.5922	3.9114	4.9480	5.5420	5.5420	2.2681
H7	2.1542	1.0866	2.1243	2.7807	3.3263	2.5922		3.0736	2.4862	3.5462	3.5462	4.0165
H8	2.6993	2.0903	1.0893	2.2093	2.4317	3.9114	3.0736		3.1109	2.5641	2.5641	3.3859
H9	4.1407	2.6702	2.1560	1.0932	4.8286	4.9480	2.4862	3.1109		1.7781	1.7781	5.7412
H10	4.5073	3.2277	2.1389	1.0970	4.7558	5.5420	3.5462	2.5641	1.7781		1.7568	5.7103
H11	4.5073	3.2277	2.1389	1.0970	4.7558	5.5420	3.5462	2.5641	1.7781	1.7568		5.7103
H12	1.8734	3.1835	3.7435	5.2350	0.9695	2.2681	4.0165	3.3859	5.7412	5.7103	5.7103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.337	C1	C2	H7	113.893
C1	O5	H12	106.115	C2	C1	O5	114.201
C2	C1	O6	124.033	C2	C3	C4	124.808
C2	C3	H8	118.299	C3	C2	H7	121.769
C3	C4	H9	112.131	C3	C4	H10	110.514
C3	C4	H11	110.514	C4	C3	H8	116.893
O5	C1	O6	121.765	H9	C4	H10	108.545
H9	C4	H11	108.545	H10	C4	H11	106.395

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

using model chemistry: B3PW91/6-31+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	0.284
2	C	0.077
3	C	0.107
4	C	-0.786
5	O	-0.489
6	O	-0.472
7	H	0.169
8	H	0.183
9	H	0.177
10	H	0.184
11	H	0.184
12	H	0.382

	x	y	z	Total
	2.958	-0.319	0.000	2.975
CHELPG
AIM
ESP

	x	y	z
x	12.171	0.824	0.000
y	0.824	7.833	0.000
z	0.000	0.000	5.334

<r²>	200.669
(<r²>)^1/2	14.166

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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