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	hartrees
Energy at 0K	-306.476216
Energy at 298.15K	-306.482873
HF Energy	-306.476216
Nuclear repulsion energy	221.103522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3669	107.15
2	A'	3207	3063	2.61
3	A'	3194	3051	1.16
4	A'	3141	3000	8.94
5	A'	3043	2907	8.05
6	A'	1858	1775	472.55
7	A'	1750	1672	25.56
8	A'	1484	1418	16.54
9	A'	1409	1346	75.70
10	A'	1402	1339	44.09
11	A'	1338	1278	3.43
12	A'	1296	1238	6.28
13	A'	1222	1167	214.27
14	A'	1132	1081	24.28
15	A'	983	939	12.96
16	A'	894	854	22.28
17	A'	643	614	55.09
18	A'	507	484	3.32
19	A'	390	372	2.88
20	A'	197	188	1.25
21	A"	3098	2959	6.16
22	A"	1475	1409	8.31
23	A"	1083	1034	4.56
24	A"	1020	974	38.16
25	A"	887	847	13.82
26	A"	711	680	35.28
27	A"	575	549	84.99
28	A"	204	195	0.58
29	A"	182	174	0.41
30	A"	74	70	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.094	-0.375	0.000
C2	0.000	0.612	0.000
C3	1.287	0.286	0.000
C4	2.408	1.269	0.000
O5	-0.673	-1.658	0.000
O6	-2.262	-0.087	0.000
H7	-0.333	1.642	0.000
H8	1.551	-0.766	0.000
H9	2.043	2.294	0.000
H10	3.042	1.121	0.876
H11	3.042	1.121	-0.876
H12	-1.470	-2.204	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4740	2.4716	3.8686	1.3499	1.2024	2.1559	2.6740	4.1191	4.4853	4.4853	1.8672
C2	1.4740		1.3280	2.4956	2.3681	2.3673	1.0821	2.0751	2.6461	3.2066	3.2066	3.1772
C3	2.4716	1.3280		1.4904	2.7610	3.5684	2.1130	1.0848	2.1455	2.1319	2.1319	3.7154
C4	3.8686	2.4956	1.4904		4.2496	4.8622	2.7663	2.2079	1.0881	1.0915	1.0915	5.2057
O5	1.3499	2.3681	2.7610	4.2496		2.2335	3.3173	2.3966	4.7955	4.7221	4.7221	0.9659
O6	1.2024	2.3673	3.5684	4.8622	2.2335		2.5900	3.8726	4.9194	5.5099	5.5099	2.2601
H7	2.1559	1.0821	2.1130	2.7663	3.3173	2.5900		3.0577	2.4642	3.5261	3.5261	4.0106
H8	2.6740	2.0751	1.0848	2.2079	2.3966	3.8726	3.0577		3.0994	2.5600	2.5600	3.3459
H9	4.1191	2.6461	2.1455	1.0881	4.7955	4.9194	2.4642	3.0994		1.7722	1.7722	5.7075
H10	4.4853	3.2066	2.1319	1.0915	4.7221	5.5099	3.5261	2.5600	1.7722		1.7514	5.6735
H11	4.4853	3.2066	2.1319	1.0915	4.7221	5.5099	3.5261	2.5600	1.7722	1.7514		5.6735
H12	1.8672	3.1772	3.7154	5.2057	0.9659	2.2601	4.0106	3.3459	5.7075	5.6735	5.6735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.704	C1	C2	H7	114.131
C1	O5	H12	106.285	C2	C1	O5	113.911
C2	C1	O6	124.073	C2	C3	C4	124.521
C2	C3	H8	118.301	C3	C2	H7	122.165
C3	C4	H9	111.674	C3	C4	H10	110.369
C3	C4	H11	110.369	C4	C3	H8	117.178
O5	C1	O6	122.017	H9	C4	H10	108.793
H9	C4	H11	108.793	H10	C4	H11	106.696

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

using model chemistry: M06-2X/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	0.332
2	C	-0.201
3	C	-0.084
4	C	-0.318
5	O	-0.317
6	O	-0.352
7	H	0.159
8	H	0.166
9	H	0.112
10	H	0.120
11	H	0.120
12	H	0.265

	x	y	z	Total
	2.734	-0.353	0.000	2.757
CHELPG
AIM
ESP

	x	y	z
x	11.435	0.869	0.000
y	0.869	7.627	0.000
z	0.000	0.000	5.029

<r²>	198.498
(<r²>)^1/2	14.089

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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