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	hartrees
Energy at 0K	-306.173139
Energy at 298.15K	-306.179825
HF Energy	-306.173139
Nuclear repulsion energy	220.487691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3649	76.46
2	A'	3226	3078	4.03
3	A'	3199	3053	4.77
4	A'	3162	3017	10.04
5	A'	3056	2916	12.83
6	A'	1859	1774	390.90
7	A'	1745	1666	29.55
8	A'	1491	1423	16.57
9	A'	1421	1356	99.42
10	A'	1415	1350	26.48
11	A'	1335	1274	3.10
12	A'	1297	1238	5.89
13	A'	1218	1163	209.59
14	A'	1135	1084	22.91
15	A'	988	943	13.14
16	A'	898	857	20.77
17	A'	631	602	57.39
18	A'	504	481	3.90
19	A'	387	369	3.30
20	A'	192	183	1.04
21	A"	3120	2977	10.68
22	A"	1484	1417	9.21
23	A"	1076	1027	1.46
24	A"	1017	970	32.63
25	A"	867	827	14.55
26	A"	707	674	52.35
27	A"	590	563	77.28
28	A"	212	202	0.18
29	A"	194	185	0.58
30	A"	103	98	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.371	0.000
C2	0.000	0.608	0.000
C3	1.296	0.281	0.000
C4	2.419	1.258	0.000
O5	-0.681	-1.657	0.000
O6	-2.272	-0.075	0.000
H7	-0.329	1.643	0.000
H8	1.560	-0.776	0.000
H9	2.063	2.291	0.000
H10	3.060	1.111	0.878
H11	3.060	1.111	-0.878
H12	-1.491	-2.187	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4703	2.4806	3.8752	1.3515	1.2119	2.1552	2.6874	4.1316	4.4995	4.4995	1.8581
C2	1.4703		1.3369	2.5049	2.3648	2.3728	1.0862	2.0849	2.6623	3.2226	3.2226	3.1675
C3	2.4806	1.3369		1.4885	2.7684	3.5863	2.1209	1.0889	2.1514	2.1376	2.1376	3.7225
C4	3.8752	2.5049	1.4885		4.2553	4.8772	2.7754	2.2080	1.0927	1.0965	1.0965	5.2111
O5	1.3515	2.3648	2.7684	4.2553		2.2436	3.3183	2.4077	4.8076	4.7355	4.7355	0.9678
O6	1.2119	2.3728	3.5863	4.8772	2.2436		2.5935	3.8955	4.9387	5.5324	5.5324	2.2517
H7	2.1552	1.0862	2.1209	2.7754	3.3183	2.5935		3.0690	2.4784	3.5411	3.5411	4.0019
H8	2.6874	2.0849	1.0889	2.2080	2.4077	3.8955	3.0690		3.1078	2.5653	2.5653	3.3611
H9	4.1316	2.6623	2.1514	1.0927	4.8076	4.9387	2.4784	3.1078		1.7766	1.7766	5.7165
H10	4.4995	3.2226	2.1376	1.0965	4.7355	5.5324	3.5411	2.5653	1.7766		1.7553	5.6880
H11	4.4995	3.2226	2.1376	1.0965	4.7355	5.5324	3.5411	2.5653	1.7766	1.7553		5.6880
H12	1.8581	3.1675	3.7225	5.2111	0.9678	2.2517	4.0019	3.3611	5.7165	5.6880	5.6880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.101	C1	C2	H7	114.079
C1	O5	H12	105.282	C2	C1	O5	113.810
C2	C1	O6	124.134	C2	C3	C4	124.803
C2	C3	H8	118.158	C3	C2	H7	121.820
C3	C4	H9	111.999	C3	C4	H10	110.651
C3	C4	H11	110.651	C4	C3	H8	117.038
O5	C1	O6	122.057	H9	C4	H10	108.499
H9	C4	H11	108.499	H10	C4	H11	106.344

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

using model chemistry: HSEh1PBE/6-31G**

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	0.580
2	C	-0.166
3	C	-0.066
4	C	-0.437
5	O	-0.516
6	O	-0.486
7	H	0.141
8	H	0.155
9	H	0.148
10	H	0.157
11	H	0.157
12	H	0.334

	x	y	z	Total
	2.638	-0.420	0.000	2.672
CHELPG
AIM
ESP

	x	y	z
x	10.885	0.837	0.000
y	0.837	7.009	0.000
z	0.000	0.000	3.888

<r²>	198.932
(<r²>)^1/2	14.104

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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