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	hartrees
Energy at 0K	-304.471172
Energy at 298.15K	-304.477943
HF Energy	-304.471172
Nuclear repulsion energy	219.713603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3419	36.25
2	A'	3239	3109	2.73
3	A'	3212	3083	0.73
4	A'	3153	3027	9.96
5	A'	3057	2935	8.16
6	A'	1803	1731	275.45
7	A'	1734	1664	17.12
8	A'	1545	1483	20.25
9	A'	1462	1403	16.85
10	A'	1412	1355	65.03
11	A'	1362	1307	3.97
12	A'	1334	1280	0.23
13	A'	1185	1138	140.81
14	A'	1119	1074	110.02
15	A'	993	953	27.78
16	A'	887	851	23.07
17	A'	621	596	55.50
18	A'	500	480	4.71
19	A'	401	385	3.37
20	A'	205	196	0.62
21	A"	3111	2987	8.56
22	A"	1541	1479	13.57
23	A"	1117	1072	0.92
24	A"	1042	1000	59.48
25	A"	903	867	7.09
26	A"	713	684	49.45
27	A"	575	552	125.11
28	A"	217	208	0.18
29	A"	199	191	1.17
30	A"	122	117	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.106	-0.329	0.000
C2	0.000	0.630	0.000
C3	1.281	0.256	0.000
C4	2.439	1.200	0.000
O5	-0.660	-1.635	0.000
O6	-2.300	-0.050	0.000
H7	-0.301	1.671	0.000
H8	1.503	-0.809	0.000
H9	2.110	2.243	0.000
H10	3.071	1.031	0.882
H11	3.071	1.031	-0.882
H12	-1.454	-2.229	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4641	2.4573	3.8613	1.3796	1.2263	2.1567	2.6527	4.1182	4.4811	4.4811	1.9317
C2	1.4641		1.3342	2.5051	2.3590	2.3986	1.0839	2.0805	2.6558	3.2206	3.2206	3.2078
C3	2.4573	1.3342		1.4950	2.7092	3.5938	2.1224	1.0873	2.1537	2.1416	2.1416	3.6951
C4	3.8613	2.5051	1.4950		4.2004	4.9017	2.7802	2.2164	1.0941	1.0982	1.0982	5.1885
O5	1.3796	2.3590	2.7092	4.2004		2.2807	3.3257	2.3153	4.7656	4.6700	4.6700	0.9920
O6	1.2263	2.3986	3.5938	4.9017	2.2807		2.6385	3.8780	4.9705	5.5498	5.5498	2.3377
H7	2.1567	1.0839	2.1224	2.7802	3.3257	2.6385		3.0665	2.4771	3.5437	3.5437	4.0677
H8	2.6527	2.0805	1.0873	2.2164	2.3153	3.8780	3.0665		3.1118	2.5736	2.5736	3.2806
H9	4.1182	2.6558	2.1537	1.0941	4.7656	4.9705	2.4771	3.1118		1.7811	1.7811	5.7188
H10	4.4811	3.2206	2.1416	1.0982	4.6700	5.5498	3.5437	2.5736	1.7811		1.7642	5.6470
H11	4.4811	3.2206	2.1416	1.0982	4.6700	5.5498	3.5437	2.5736	1.7811	1.7642		5.6470
H12	1.9317	3.2078	3.6951	5.1885	0.9920	2.3377	4.0677	3.2806	5.7188	5.6470	5.6470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.771	C1	C2	H7	114.833
C1	O5	H12	107.959	C2	C1	O5	112.069
C2	C1	O6	125.906	C2	C3	C4	124.520
C2	C3	H8	118.094	C3	C2	H7	122.396
C3	C4	H9	111.640	C3	C4	H10	110.416
C3	C4	H11	110.416	C4	C3	H8	117.386
O5	C1	O6	122.025	H9	C4	H10	108.672
H9	C4	H11	108.672	H10	C4	H11	106.881

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

using model chemistry: HSEh1PBE/3-21G*

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	0.643
2	C	-0.297
3	C	-0.157
4	C	-0.682
5	O	-0.587
6	O	-0.507
7	H	0.239
8	H	0.254
9	H	0.232
10	H	0.241
11	H	0.241
12	H	0.379

	x	y	z	Total
	2.379	-0.501	0.000	2.431
CHELPG
AIM
ESP

	x	y	z
x	10.198	0.716	0.000
y	0.716	6.442	0.000
z	0.000	0.000	3.079

<r²>	198.534
(<r²>)^1/2	14.090

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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