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	hartrees
Energy at 0K	-304.767993
Energy at 298.15K	-304.774428
Nuclear repulsion energy	228.026032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3289	2988	0.00
2	A_g	3189	2897	0.00
3	A_g	2021	1836	0.00
4	A_g	1578	1433	0.00
5	A_g	1534	1394	0.00
6	A_g	1409	1280	0.00
7	A_g	1106	1005	0.00
8	A_g	746	678	0.00
9	A_g	576	523	0.00
10	A_g	387	352	0.00
11	A_u	3252	2954	20.13
12	A_u	1582	1437	19.40
13	A_u	1057	960	4.07
14	A_u	393	357	11.63
15	A_u	133	120	0.15
16	A_u	56	51	12.19
17	B_g	3251	2954	0.00
18	B_g	1586	1441	0.00
19	B_g	1179	1071	0.00
20	B_g	681	619	0.00
21	B_g	132	120	0.00
22	B_u	3290	2989	25.09
23	B_u	3188	2896	5.51
24	B_u	1996	1813	371.01
25	B_u	1578	1434	28.18
26	B_u	1520	1381	42.12
27	B_u	1228	1116	86.36
28	B_u	984	894	17.87
29	B_u	589	535	59.26
30	B_u	257	234	17.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.767	0.000
C2	0.084	-0.767	0.000
C3	1.177	1.587	0.000
C4	-1.177	-1.587	0.000
O5	-1.177	1.226	0.000
O6	1.177	-1.226	0.000
H7	0.917	2.636	0.000
H8	-0.917	-2.636	0.000
H9	1.775	1.346	0.872
H10	1.775	1.346	-0.872
H11	-1.775	-1.346	0.872
H12	-1.775	-1.346	-0.872

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5423	1.5042	2.5944	1.1849	2.3581	2.1212	3.5033	2.1341	2.1341	2.8430	2.8430
C2	1.5423		2.5944	1.5042	2.3581	1.1849	3.5033	2.1212	2.8430	2.8430	2.1341	2.1341
C3	1.5042	2.5944		3.9507	2.3806	2.8128	1.0811	4.7137	1.0845	1.0845	4.2515	4.2515
C4	2.5944	1.5042	3.9507		2.8128	2.3806	4.7137	1.0811	4.2515	4.2515	1.0845	1.0845
O5	1.1849	2.3581	2.3806	2.8128		3.3986	2.5246	3.8711	3.0802	3.0802	2.7812	2.7812
O6	2.3581	1.1849	2.8128	2.3806	3.3986		3.8711	2.5246	2.7812	2.7812	3.0802	3.0802
H7	2.1212	3.5033	1.0811	4.7137	2.5246	3.8711		5.5827	1.7777	1.7777	4.8858	4.8858
H8	3.5033	2.1212	4.7137	1.0811	3.8711	2.5246	5.5827		4.8858	4.8858	1.7777	1.7777
H9	2.1341	2.8430	1.0845	4.2515	3.0802	2.7812	1.7777	4.8858		1.7433	4.4560	4.7849
H10	2.1341	2.8430	1.0845	4.2515	3.0802	2.7812	1.7777	4.8858	1.7433		4.7849	4.4560
H11	2.8430	2.1341	4.2515	1.0845	2.7812	3.0802	4.8858	1.7777	4.4560	4.7849		1.7433
H12	2.8430	2.1341	4.2515	1.0845	2.7812	3.0802	4.8858	1.7777	4.7849	4.4560	1.7433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.761	C1	C2	O6	119.102
C1	C3	H7	109.175	C1	C3	H9	109.992
C1	C3	H10	109.992	C2	C1	C3	116.761
C2	C1	O5	119.102	C2	C4	H8	109.175
C2	C4	H11	109.992	C2	C4	H12	109.992
C3	C1	O5	124.137	C4	C2	O6	124.137
H7	C3	H9	110.345	H7	C3	H10	110.345
H8	C4	H11	110.345	H8	C4	H12	110.345
H9	C3	H10	106.973	H11	C4	H12	106.973

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)

using model chemistry: HF/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	0.232
2	C	0.232
3	C	-0.229
4	C	-0.229
5	O	-0.376
6	O	-0.376
7	H	0.126
8	H	0.126
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

	x	y	z
x	7.767	-0.072	0.000
y	-0.072	6.939	0.000
z	0.000	0.000	4.827

<r²>	161.530
(<r²>)^1/2	12.709

All results from a given calculation for C4H6O2 (2,3-Butanedione)

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

States and conformations

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)