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	hartrees
Energy at 0K	-306.376791
Energy at 298.15K	-306.383473
HF Energy	-306.376791
Nuclear repulsion energy	220.951658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3851	3668	95.79
2	A'	3218	3065	3.80
3	A'	3210	3057	1.60
4	A'	3155	3005	8.89
5	A'	3051	2906	9.76
6	A'	1884	1794	410.23
7	A'	1762	1678	26.79
8	A'	1483	1413	13.93
9	A'	1418	1350	119.63
10	A'	1403	1336	0.57
11	A'	1331	1268	2.75
12	A'	1287	1226	6.27
13	A'	1222	1164	197.90
14	A'	1129	1075	19.16
15	A'	986	939	10.16
16	A'	895	853	20.17
17	A'	639	608	55.77
18	A'	505	481	3.54
19	A'	388	370	2.95
20	A'	197	188	1.17
21	A"	3116	2968	7.76
22	A"	1475	1404	7.03
23	A"	1083	1032	3.51
24	A"	1029	980	26.81
25	A"	890	847	11.43
26	A"	713	679	32.30
27	A"	554	528	85.18
28	A"	211	201	0.28
29	A"	189	180	0.63
30	A"	96	91	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.099	-0.373	0.000
C2	0.000	0.612	0.000
C3	1.288	0.283	0.000
C4	2.415	1.263	0.000
O5	-0.675	-1.654	0.000
O6	-2.266	-0.084	0.000
H7	-0.333	1.644	0.000
H8	1.551	-0.772	0.000
H9	2.052	2.292	0.000
H10	3.051	1.114	0.878
H11	3.051	1.114	-0.878
H12	-1.474	-2.195	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4759	2.4759	3.8759	1.3489	1.2019	2.1576	2.6805	4.1274	4.4955	4.4955	1.8601
C2	1.4759		1.3297	2.5009	2.3636	2.3701	1.0846	2.0792	2.6525	3.2146	3.2146	3.1704
C3	2.4759	1.3297		1.4930	2.7572	3.5729	2.1174	1.0873	2.1497	2.1379	2.1379	3.7108
C4	3.8759	2.5009	1.4930		4.2482	4.8703	2.7745	2.2104	1.0913	1.0945	1.0945	5.2036
O5	1.3489	2.3636	2.7572	4.2482		2.2350	3.3151	2.3941	4.7963	4.7238	4.7238	0.9656
O6	1.2019	2.3701	3.5729	4.8703	2.2350		2.5922	3.8788	4.9287	5.5206	5.5206	2.2548
H7	2.1576	1.0846	2.1174	2.7745	3.3151	2.5922		3.0645	2.4724	3.5365	3.5365	4.0050
H8	2.6805	2.0792	1.0873	2.2104	2.3941	3.8788	3.0645		3.1050	2.5652	2.5652	3.3433
H9	4.1274	2.6525	2.1497	1.0913	4.7963	4.9287	2.4724	3.1050		1.7762	1.7762	5.7070
H10	4.4955	3.2146	2.1379	1.0945	4.7238	5.5206	3.5365	2.5652	1.7762		1.7561	5.6746
H11	4.4955	3.2146	2.1379	1.0945	4.7238	5.5206	3.5365	2.5652	1.7762	1.7561		5.6746
H12	1.8601	3.1704	3.7108	5.2036	0.9656	2.2548	4.0050	3.3433	5.7070	5.6746	5.6746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.801	C1	C2	H7	113.964
C1	O5	H12	105.782	C2	C1	O5	113.524
C2	C1	O6	124.209	C2	C3	C4	124.645
C2	C3	H8	118.337	C3	C2	H7	122.235
C3	C4	H9	111.638	C3	C4	H10	110.482
C3	C4	H11	110.482	C4	C3	H8	117.018
O5	C1	O6	122.268	H9	C4	H10	108.702
H9	C4	H11	108.702	H10	C4	H11	106.682

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

using model chemistry: M06-2X/6-31G(2df,p)

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	0.498
2	C	-0.204
3	C	-0.049
4	C	-0.464
5	O	-0.453
6	O	-0.398
7	H	0.139
8	H	0.147
9	H	0.145
10	H	0.155
11	H	0.155
12	H	0.328

	x	y	z	Total
	2.501	-0.416	0.000	2.535
CHELPG
AIM
ESP

	x	y	z
x	10.768	0.834	0.000
y	0.834	7.198	0.000
z	0.000	0.000	4.422

<r²>	198.337
(<r²>)^1/2	14.083

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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