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	hartrees
Energy at 0K	-306.469996
Energy at 298.15K	-306.476688
HF Energy	-306.469996
Nuclear repulsion energy	221.488253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3646	84.23
2	A'	3212	3074	4.15
3	A'	3186	3049	3.47
4	A'	3145	3010	11.24
5	A'	3048	2917	11.75
6	A'	1834	1756	434.21
7	A'	1733	1659	29.18
8	A'	1482	1419	18.09
9	A'	1407	1347	27.34
10	A'	1396	1336	90.36
11	A'	1325	1268	2.96
12	A'	1293	1238	7.64
13	A'	1204	1153	197.50
14	A'	1129	1080	32.09
15	A'	979	937	15.70
16	A'	888	850	22.31
17	A'	629	602	54.88
18	A'	501	480	3.22
19	A'	381	364	3.26
20	A'	181	173	1.01
21	A"	3102	2969	9.60
22	A"	1475	1412	8.38
23	A"	1078	1032	2.77
24	A"	1018	975	35.73
25	A"	882	844	11.85
26	A"	710	679	33.95
27	A"	576	551	77.96
28	A"	214	205	0.21
29	A"	194	185	0.66
30	A"	104	100	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.092	-0.372	0.000
C2	0.000	0.606	0.000
C3	1.289	0.285	0.000
C4	2.404	1.261	0.000
O5	-0.676	-1.654	0.000
O6	-2.259	-0.080	0.000
H7	-0.331	1.635	0.000
H8	1.553	-0.765	0.000
H9	2.047	2.287	0.000
H10	3.041	1.114	0.873
H11	3.041	1.114	-0.873
H12	-1.477	-2.190	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4658	2.4691	3.8588	1.3481	1.2033	2.1462	2.6738	4.1134	4.4779	4.4779	1.8585
C2	1.4658		1.3280	2.4921	2.3597	2.3612	1.0803	2.0721	2.6485	3.2046	3.2046	3.1625
C3	2.4691	1.3280		1.4829	2.7605	3.5663	2.1081	1.0829	2.1413	2.1266	2.1266	3.7112
C4	3.8588	2.4921	1.4829		4.2417	4.8527	2.7604	2.1983	1.0866	1.0905	1.0905	5.1941
O5	1.3481	2.3597	2.7605	4.2417		2.2322	3.3073	2.4000	4.7907	4.7167	4.7167	0.9635
O6	1.2033	2.3612	3.5663	4.8527	2.2322		2.5809	3.8732	4.9138	5.5030	5.5030	2.2498
H7	2.1462	1.0803	2.1081	2.7604	3.3073	2.5809		3.0511	2.4651	3.5217	3.5217	3.9930
H8	2.6738	2.0721	1.0829	2.1983	2.4000	3.8732	3.0511		3.0923	2.5515	2.5515	3.3484
H9	4.1134	2.6485	2.1413	1.0866	4.7907	4.9138	2.4651	3.0923		1.7684	1.7684	5.6977
H10	4.4779	3.2046	2.1266	1.0905	4.7167	5.5030	3.5217	2.5515	1.7684		1.7460	5.6654
H11	4.4779	3.2046	2.1266	1.0905	4.7167	5.5030	3.5217	2.5515	1.7684	1.7460		5.6654
H12	1.8585	3.1625	3.7112	5.1941	0.9635	2.2498	3.9930	3.3484	5.6977	5.6654	5.6654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.122	C1	C2	H7	114.046
C1	O5	H12	105.823	C2	C1	O5	113.915
C2	C1	O6	124.116	C2	C3	C4	124.795
C2	C3	H8	118.154	C3	C2	H7	121.832
C3	C4	H9	111.965	C3	C4	H10	110.526
C3	C4	H11	110.526	C4	C3	H8	117.051
O5	C1	O6	121.969	H9	C4	H10	108.639
H9	C4	H11	108.639	H10	C4	H11	106.361

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

using model chemistry: B1B95/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	0.300
2	C	-0.208
3	C	-0.084
4	C	-0.324
5	O	-0.259
6	O	-0.329
7	H	0.153
8	H	0.158
9	H	0.119
10	H	0.126
11	H	0.126
12	H	0.222

	x	y	z	Total
	2.750	-0.345	0.000	2.772
CHELPG
AIM
ESP

	x	y	z
x	11.659	0.973	0.000
y	0.973	7.784	0.000
z	0.000	0.000	5.032

<r²>	197.711
(<r²>)^1/2	14.061

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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