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	hartrees
Energy at 0K	-306.439289
Energy at 298.15K	-306.445986
HF Energy	-306.439289
Nuclear repulsion energy	220.471553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3629	51.94
2	A'	3193	3074	7.62
3	A'	3173	3055	4.73
4	A'	3125	3009	15.39
5	A'	3031	2918	16.44
6	A'	1826	1757	424.89
7	A'	1724	1659	27.31
8	A'	1496	1440	19.82
9	A'	1418	1365	11.89
10	A'	1395	1343	73.94
11	A'	1339	1289	4.53
12	A'	1305	1257	5.76
13	A'	1220	1175	248.72
14	A'	1128	1086	30.10
15	A'	981	944	17.58
16	A'	887	854	21.78
17	A'	634	610	58.01
18	A'	503	484	3.41
19	A'	385	371	3.22
20	A'	192	185	1.04
21	A"	3083	2968	15.09
22	A"	1488	1433	11.50
23	A"	1076	1035	1.70
24	A"	1014	976	42.45
25	A"	873	840	15.86
26	A"	711	685	53.72
27	A"	600	578	85.79
28	A"	209	201	0.23
29	A"	192	185	0.89
30	A"	106	102	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-1.098	-0.373	0.000
C2	0.000	0.605	0.000
C3	1.296	0.285	0.000
C4	2.417	1.266	0.000
O5	-0.683	-1.661	0.000
O6	-2.269	-0.078	0.000
H7	-0.333	1.639	0.000
H8	1.566	-0.769	0.000
H9	2.064	2.299	0.000
H10	3.059	1.120	0.877
H11	3.059	1.120	-0.877
H12	-1.484	-2.203	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4706	2.4833	3.8785	1.3537	1.2077	2.1526	2.6934	4.1397	4.5032	4.5032	1.8708
C2	1.4706		1.3352	2.5058	2.3673	2.3701	1.0862	2.0834	2.6698	3.2233	3.2233	3.1765
C3	2.4833	1.3352		1.4892	2.7763	3.5842	2.1183	1.0882	2.1550	2.1383	2.1383	3.7313
C4	3.8785	2.5058	1.4892		4.2638	4.8755	2.7754	2.2056	1.0920	1.0960	1.0960	5.2204
O5	1.3537	2.3673	2.7763	4.2638		2.2411	3.3190	2.4197	4.8198	4.7444	4.7444	0.9668
O6	1.2077	2.3701	3.5842	4.8755	2.2411		2.5883	3.8971	4.9425	5.5313	5.5313	2.2658
H7	2.1526	1.0862	2.1183	2.7754	3.3190	2.5883		3.0667	2.4859	3.5414	3.5414	4.0112
H8	2.6934	2.0834	1.0882	2.2056	2.4197	3.8971	3.0667		3.1081	2.5626	2.5626	3.3702
H9	4.1397	2.6698	2.1550	1.0920	4.8198	4.9425	2.4859	3.1081		1.7742	1.7742	5.7321
H10	4.5032	3.2233	2.1383	1.0960	4.7444	5.5313	3.5414	2.5626	1.7742		1.7532	5.6966
H11	4.5032	3.2233	2.1383	1.0960	4.7444	5.5313	3.5414	2.5626	1.7742	1.7532		5.6966
H12	1.8708	3.1765	3.7313	5.2204	0.9668	2.2658	4.0112	3.3702	5.7321	5.6966	5.6966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.447	C1	C2	H7	113.836
C1	O5	H12	106.249	C2	C1	O5	113.835
C2	C1	O6	124.191	C2	C3	C4	124.961
C2	C3	H8	118.210	C3	C2	H7	121.717
C3	C4	H9	112.292	C3	C4	H10	110.690
C3	C4	H11	110.690	C4	C3	H8	116.829
O5	C1	O6	121.974	H9	C4	H10	108.359
H9	C4	H11	108.359	H10	C4	H11	106.225

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

using model chemistry: B3PW91/6-311G*

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	0.455
2	C	-0.343
3	C	-0.117
4	C	-0.687
5	O	-0.534
6	O	-0.358
7	H	0.226
8	H	0.234
9	H	0.236
10	H	0.242
11	H	0.242
12	H	0.402

	x	y	z	Total
	2.572	-0.414	0.000	2.605
CHELPG
AIM
ESP

	x	y	z
x	11.245	0.903	0.000
y	0.903	7.300	0.000
z	0.000	0.000	4.302

<r²>	199.455
(<r²>)^1/2	14.123

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

using model chemistry: B3PW91/6-311G*

States and conformations

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