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	hartrees
Energy at 0K	-304.658049
Energy at 298.15K	-304.664824
HF Energy	-304.658049
Nuclear repulsion energy	220.047523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3416	35.84
2	A'	3246	3105	2.95
3	A'	3224	3084	0.42
4	A'	3161	3024	10.98
5	A'	3066	2933	8.36
6	A'	1807	1729	279.08
7	A'	1736	1661	16.17
8	A'	1547	1480	19.66
9	A'	1464	1400	15.14
10	A'	1407	1346	69.27
11	A'	1361	1302	4.30
12	A'	1332	1275	0.35
13	A'	1181	1130	131.21
14	A'	1115	1067	117.28
15	A'	991	948	25.57
16	A'	887	848	22.39
17	A'	616	589	56.46
18	A'	498	476	4.81
19	A'	397	380	3.56
20	A'	205	196	0.63
21	A"	3120	2985	9.29
22	A"	1544	1477	12.90
23	A"	1118	1069	0.70
24	A"	1043	998	58.64
25	A"	903	864	6.89
26	A"	711	680	50.93
27	A"	577	552	125.16
28	A"	215	206	0.18
29	A"	199	191	1.07
30	A"	121	116	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.106	-0.327	0.000
C2	0.000	0.632	0.000
C3	1.277	0.254	0.000
C4	2.437	1.196	0.000
O5	-0.656	-1.630	0.000
O6	-2.299	-0.053	0.000
H7	-0.298	1.672	0.000
H8	1.496	-0.808	0.000
H9	2.108	2.237	0.000
H10	3.066	1.027	0.880
H11	3.066	1.027	-0.880
H12	-1.446	-2.228	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4635	2.4523	3.8563	1.3786	1.2239	2.1555	2.6457	4.1113	4.4737	4.4737	1.9312
C2	1.4635		1.3316	2.5015	2.3553	2.3984	1.0813	2.0765	2.6497	3.2145	3.2145	3.2045
C3	2.4523	1.3316		1.4947	2.6994	3.5885	2.1186	1.0847	2.1504	2.1389	2.1389	3.6841
C4	3.8563	2.5015	1.4947		4.1902	4.8975	2.7756	2.2148	1.0914	1.0953	1.0953	5.1771
O5	1.3786	2.3553	2.6994	4.1902		2.2770	3.3210	2.3035	4.7537	4.6577	4.6577	0.9904
O6	1.2239	2.3984	3.5885	4.8975	2.2770		2.6413	3.8688	4.9662	5.5428	5.5428	2.3362
H7	2.1555	1.0813	2.1186	2.7756	3.3210	2.6413		3.0605	2.4714	3.5364	3.5364	4.0649
H8	2.6457	2.0765	1.0847	2.2148	2.3035	3.8688	3.0605		3.1065	2.5712	2.5712	3.2662
H9	4.1113	2.6497	2.1504	1.0914	4.7537	4.9662	2.4714	3.1065		1.7767	1.7767	5.7068
H10	4.4737	3.2145	2.1389	1.0953	4.6577	5.5428	3.5364	2.5712	1.7767		1.7606	5.6330
H11	4.4737	3.2145	2.1389	1.0953	4.6577	5.5428	3.5364	2.5712	1.7767	1.7606		5.6330
H12	1.9312	3.2045	3.6841	5.1771	0.9904	2.3362	4.0649	3.2662	5.7068	5.6330	5.6330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.583	C1	C2	H7	114.945
C1	O5	H12	108.100	C2	C1	O5	111.899
C2	C1	O6	126.137	C2	C3	C4	124.419
C2	C3	H8	118.133	C3	C2	H7	122.472
C3	C4	H9	111.554	C3	C4	H10	110.398
C3	C4	H11	110.398	C4	C3	H8	117.448
O5	C1	O6	121.964	H9	C4	H10	108.689
H9	C4	H11	108.689	H10	C4	H11	106.979

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

using model chemistry: B1B95/3-21G

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	0.639
2	C	-0.288
3	C	-0.159
4	C	-0.660
5	O	-0.587
6	O	-0.505
7	H	0.235
8	H	0.251
9	H	0.226
10	H	0.235
11	H	0.235
12	H	0.379

	x	y	z	Total
	2.355	-0.493	0.000	2.406
CHELPG
AIM
ESP

	x	y	z
x	10.134	0.693	0.000
y	0.693	6.424	0.000
z	0.000	0.000	3.073

<r²>	197.914
(<r²>)^1/2	14.068

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

using model chemistry: B1B95/3-21G

States and conformations

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