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	hartrees
Energy at 0K	-306.608716
Energy at 298.15K	-306.615420
HF Energy	-306.608716
Nuclear repulsion energy	220.309404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3631	76.76
2	A'	3181	3075	5.20
3	A'	3160	3054	2.95
4	A'	3105	3002	13.40
5	A'	3019	2918	13.41
6	A'	1793	1733	417.33
7	A'	1707	1650	25.47
8	A'	1485	1435	17.33
9	A'	1413	1365	7.23
10	A'	1374	1329	75.76
11	A'	1340	1295	5.17
12	A'	1308	1265	5.68
13	A'	1195	1155	208.32
14	A'	1115	1078	47.93
15	A'	971	939	19.84
16	A'	878	849	22.66
17	A'	630	609	51.28
18	A'	502	485	2.77
19	A'	385	372	3.13
20	A'	194	187	1.16
21	A"	3060	2958	11.89
22	A"	1478	1428	7.93
23	A"	1081	1045	2.14
24	A"	1016	982	35.69
25	A"	879	850	10.54
26	A"	706	682	32.58
27	A"	570	551	78.82
28	A"	213	206	0.18
29	A"	192	186	0.61
30	A"	106	103	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.095	-0.380	0.000
C2	0.000	0.603	0.000
C3	1.296	0.294	0.000
C4	2.410	1.286	0.000
O5	-0.679	-1.674	0.000
O6	-2.267	-0.087	0.000
H7	-0.338	1.631	0.000
H8	1.577	-0.753	0.000
H9	2.044	2.312	0.000
H10	3.050	1.145	0.875
H11	3.050	1.145	-0.875
H12	-1.482	-2.213	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4714	2.4847	3.8806	1.3590	1.2085	2.1485	2.6979	4.1356	4.5022	4.5022	1.8734
C2	1.4714		1.3326	2.5047	2.3754	2.3698	1.0823	2.0797	2.6648	3.2187	3.2187	3.1819
C3	2.4847	1.3326		1.4910	2.7881	3.5841	2.1116	1.0843	2.1520	2.1361	2.1361	3.7424
C4	3.8806	2.5047	1.4910		4.2776	4.8743	2.7696	2.2027	1.0891	1.0932	1.0932	5.2334
O5	1.3590	2.3754	2.7881	4.2776		2.2457	3.3219	2.4362	4.8271	4.7549	4.7549	0.9676
O6	1.2085	2.3698	3.5841	4.8743	2.2457		2.5827	3.9017	4.9340	5.5275	5.5275	2.2669
H7	2.1485	1.0823	2.1116	2.7696	3.3219	2.5827		3.0580	2.4782	3.5328	3.5328	4.0103
H8	2.6979	2.0797	1.0843	2.2027	2.4362	3.9017	3.0580		3.1007	2.5567	2.5567	3.3894
H9	4.1356	2.6648	2.1520	1.0891	4.8271	4.9340	2.4782	3.1007		1.7717	1.7717	5.7369
H10	4.5022	3.2187	2.1361	1.0932	4.7549	5.5275	3.5328	2.5567	1.7717		1.7498	5.7076
H11	4.5022	3.2187	2.1361	1.0932	4.7549	5.5275	3.5328	2.5567	1.7717	1.7498		5.7076
H12	1.8734	3.1819	3.7424	5.2334	0.9676	2.2669	4.0103	3.3894	5.7369	5.7076	5.7076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.709	C1	C2	H7	113.689
C1	O5	H12	106.036	C2	C1	O5	114.062
C2	C1	O6	124.039	C2	C3	C4	124.917
C2	C3	H8	118.378	C3	C2	H7	121.602
C3	C4	H9	112.099	C3	C4	H10	110.558
C3	C4	H11	110.558	C4	C3	H8	116.705
O5	C1	O6	121.899	H9	C4	H10	108.554
H9	C4	H11	108.554	H10	C4	H11	106.319

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

using model chemistry: B3LYP/cc-pVTZ

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	0.304
2	C	-0.182
3	C	-0.066
4	C	-0.267
5	O	-0.260
6	O	-0.324
7	H	0.132
8	H	0.138
9	H	0.101
10	H	0.107
11	H	0.107
12	H	0.210

	x	y	z	Total
	2.769	-0.304	0.000	2.785
CHELPG
AIM
ESP

	x	y	z
x	11.842	1.050	0.000
y	1.050	7.951	0.000
z	0.000	0.000	5.071

<r²>	200.086
(<r²>)^1/2	14.145

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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