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	hartrees
Energy at 0K	-306.220863
Energy at 298.15K	-306.227576
HF Energy	-306.220863
Nuclear repulsion energy	220.894325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3673	84.54
2	A'	3205	3075	4.07
3	A'	3181	3052	3.75
4	A'	3141	3013	11.44
5	A'	3042	2919	12.08
6	A'	1846	1771	425.55
7	A'	1734	1664	30.46
8	A'	1479	1418	19.27
9	A'	1406	1349	86.60
10	A'	1401	1344	27.10
11	A'	1332	1278	4.46
12	A'	1292	1239	6.08
13	A'	1216	1167	221.06
14	A'	1131	1085	24.92
15	A'	984	944	15.58
16	A'	892	856	22.74
17	A'	636	610	57.89
18	A'	505	484	3.50
19	A'	386	371	3.01
20	A'	193	185	1.07
21	A"	3100	2974	10.81
22	A"	1471	1411	10.94
23	A"	1073	1030	2.64
24	A"	1015	974	40.36
25	A"	876	841	14.14
26	A"	710	681	40.13
27	A"	581	557	82.91
28	A"	212	203	0.27
29	A"	194	186	0.78
30	A"	104	100	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.371	0.000
C2	0.000	0.607	0.000
C3	1.293	0.282	0.000
C4	2.416	1.257	0.000
O5	-0.682	-1.655	0.000
O6	-2.266	-0.075	0.000
H7	-0.331	1.641	0.000
H8	1.555	-0.774	0.000
H9	2.061	2.290	0.000
H10	3.055	1.108	0.877
H11	3.055	1.108	-0.877
H12	-1.486	-2.188	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4699	2.4779	3.8718	1.3495	1.2055	2.1528	2.6826	4.1292	4.4940	4.4940	1.8580
C2	1.4699		1.3337	2.5016	2.3627	2.3665	1.0854	2.0802	2.6602	3.2176	3.2176	3.1656
C3	2.4779	1.3337		1.4870	2.7662	3.5771	2.1182	1.0880	2.1495	2.1343	2.1343	3.7181
C4	3.8718	2.5016	1.4870		4.2514	4.8676	2.7736	2.2063	1.0918	1.0957	1.0957	5.2050
O5	1.3495	2.3627	2.7662	4.2514		2.2370	3.3145	2.4038	4.8042	4.7292	4.7292	0.9649
O6	1.2055	2.3665	3.5771	4.8676	2.2370		2.5864	3.8842	4.9309	5.5210	5.5210	2.2515
H7	2.1528	1.0854	2.1182	2.7736	3.3145	2.5864		3.0646	2.4783	3.5384	3.5384	3.9991
H8	2.6826	2.0802	1.0880	2.2063	2.4038	3.8842	3.0646		3.1054	2.5616	2.5616	3.3536
H9	4.1292	2.6602	2.1495	1.0918	4.8042	4.9309	2.4783	3.1054		1.7762	1.7762	5.7121
H10	4.4940	3.2176	2.1343	1.0957	4.7292	5.5210	3.5384	2.5616	1.7762		1.7546	5.6791
H11	4.4940	3.2176	2.1343	1.0957	4.7292	5.5210	3.5384	2.5616	1.7762	1.7546		5.6791
H12	1.8580	3.1656	3.7181	5.2050	0.9649	2.2515	3.9991	3.3536	5.7121	5.6791	5.6791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.148	C1	C2	H7	113.958
C1	O5	H12	105.586	C2	C1	O5	113.796
C2	C1	O6	124.093	C2	C3	C4	124.881
C2	C3	H8	118.044	C3	C2	H7	121.894
C3	C4	H9	112.016	C3	C4	H10	110.545
C3	C4	H11	110.545	C4	C3	H8	117.074
O5	C1	O6	122.110	H9	C4	H10	108.579
H9	C4	H11	108.579	H10	C4	H11	106.386

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

using model chemistry: PBE1PBE/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	0.404
2	C	-0.234
3	C	-0.092
4	C	-0.320
5	O	-0.346
6	O	-0.359
7	H	0.131
8	H	0.140
9	H	0.132
10	H	0.144
11	H	0.144
12	H	0.254

	x	y	z	Total
	2.646	-0.400	0.000	2.676
CHELPG
AIM
ESP

	x	y	z
x	11.247	0.865	0.000
y	0.865	7.326	0.000
z	0.000	0.000	4.403

<r²>	198.682
(<r²>)^1/2	14.095

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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