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	hartrees
Energy at 0K	-306.161541
Energy at 298.15K	-306.168267
HF Energy	-306.161541
Nuclear repulsion energy	220.341738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3634	85.79
2	A'	3220	3096	3.21
3	A'	3195	3072	3.45
4	A'	3160	3038	7.98
5	A'	3049	2932	12.63
6	A'	1857	1785	401.77
7	A'	1745	1678	30.87
8	A'	1453	1397	19.25
9	A'	1415	1360	119.23
10	A'	1387	1334	1.15
11	A'	1319	1268	3.76
12	A'	1272	1223	7.00
13	A'	1219	1172	201.47
14	A'	1134	1090	16.63
15	A'	983	945	14.27
16	A'	893	858	22.26
17	A'	632	607	56.06
18	A'	503	484	3.78
19	A'	387	372	2.87
20	A'	192	185	1.04
21	A"	3118	2998	7.29
22	A"	1445	1390	9.39
23	A"	1063	1022	1.84
24	A"	1011	972	31.83
25	A"	877	843	13.12
26	A"	711	684	39.58
27	A"	589	566	74.05
28	A"	218	210	0.35
29	A"	196	188	0.65
30	A"	109	104	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.101	-0.366	0.000
C2	0.000	0.611	0.000
C3	1.297	0.278	0.000
C4	2.428	1.244	0.000
O5	-0.687	-1.652	0.000
O6	-2.274	-0.068	0.000
H7	-0.329	1.653	0.000
H8	1.551	-0.788	0.000
H9	2.081	2.287	0.000
H10	3.071	1.088	0.882
H11	3.071	1.088	-0.882
H12	-1.504	-2.176	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4720	2.4826	3.8786	1.3505	1.2102	2.1616	2.6853	4.1431	4.5052	4.5052	1.8546
C2	1.4720		1.3392	2.5089	2.3652	2.3729	1.0926	2.0890	2.6722	3.2307	3.2307	3.1676
C3	2.4826	1.3392		1.4876	2.7677	3.5872	2.1299	1.0954	2.1573	2.1407	2.1407	3.7241
C4	3.8786	2.5089	1.4876		4.2533	4.8811	2.7872	2.2131	1.0991	1.1029	1.1029	5.2117
O5	1.3505	2.3652	2.7677	4.2533		2.2416	3.3243	2.3994	4.8147	4.7340	4.7340	0.9709
O6	1.2102	2.3729	3.5872	4.8811	2.2416		2.5967	3.8920	4.9509	5.5390	5.5390	2.2442
H7	2.1616	1.0926	2.1299	2.7872	3.3243	2.5967		3.0813	2.4925	3.5581	3.5581	4.0056
H8	2.6853	2.0890	1.0954	2.2131	2.3994	3.8920	3.0813		3.1204	2.5704	2.5704	3.3563
H9	4.1431	2.6722	2.1573	1.0991	4.8147	4.9509	2.4925	3.1204		1.7878	1.7878	5.7254
H10	4.5052	3.2307	2.1407	1.1029	4.7340	5.5390	3.5581	2.5704	1.7878		1.7639	5.6894
H11	4.5052	3.2307	2.1407	1.1029	4.7340	5.5390	3.5581	2.5704	1.7878	1.7639		5.6894
H12	1.8546	3.1676	3.7241	5.2117	0.9709	2.2442	4.0056	3.3563	5.7254	5.6894	5.6894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.967	C1	C2	H7	114.067
C1	O5	H12	104.867	C2	C1	O5	113.778
C2	C1	O6	124.133	C2	C3	C4	125.047
C2	C3	H8	117.850	C3	C2	H7	121.965
C3	C4	H9	112.147	C3	C4	H10	110.573
C3	C4	H11	110.573	C4	C3	H8	117.103
O5	C1	O6	122.089	H9	C4	H10	108.567
H9	C4	H11	108.567	H10	C4	H11	106.205

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

using model chemistry: PBE1PBE/cc-pVDZ

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	0.216
2	C	-0.066
3	C	-0.062
4	C	-0.035
5	O	-0.190
6	O	-0.268
7	H	0.025
8	H	0.036
9	H	0.050
10	H	0.070
11	H	0.070
12	H	0.155

	x	y	z	Total
	2.585	-0.437	0.000	2.622
CHELPG
AIM
ESP

	x	y	z
x	11.095	0.884	0.000
y	0.884	7.252	0.000
z	0.000	0.000	4.086

<r²>	199.244
(<r²>)^1/2	14.115

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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