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	hartrees
Energy at 0K	-306.420636
Energy at 298.15K	-306.426665
Nuclear repulsion energy	226.831380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	3054	0.00
2	A_g	3077	2937	0.00
3	A_g	1843	1759	0.00
4	A_g	1452	1386	0.00
5	A_g	1396	1332	0.00
6	A_g	1299	1240	0.00
7	A_g	1012	966	0.00
8	A_g	699	667	0.00
9	A_g	530	506	0.00
10	A_g	360	344	0.00
11	A_u	3150	3008	2.21
12	A_u	1457	1391	19.02
13	A_u	952	909	6.91
14	A_u	353	337	4.80
15	A_u	114	109	0.22
16	A_u	53	50	9.95
17	B_g	3151	3008	0.00
18	B_g	1463	1396	0.00
19	B_g	1075	1026	0.00
20	B_g	629	600	0.00
21	B_g	106	101	0.00
22	B_u	3200	3055	10.67
23	B_u	3077	2937	0.26
24	B_u	1844	1761	229.30
25	B_u	1452	1386	27.13
26	B_u	1383	1320	71.80
27	B_u	1139	1088	86.17
28	B_u	918	876	17.82
29	B_u	538	514	40.58
30	B_u	235	225	16.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.767	0.000
C2	0.082	-0.767	0.000
C3	1.189	1.564	0.000
C4	-1.189	-1.564	0.000
O5	-1.189	1.245	0.000
O6	1.189	-1.245	0.000
H7	0.958	2.628	0.000
H8	-0.958	-2.628	0.000
H9	1.792	1.302	0.873
H10	1.792	1.302	-0.873
H11	-1.792	-1.302	0.873
H12	-1.792	-1.302	-0.873

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5435	1.5003	2.5810	1.2053	2.3802	2.1321	3.5068	2.1359	2.1359	2.8231	2.8231
C2	1.5435		2.5810	1.5003	2.3802	1.2053	3.5068	2.1321	2.8231	2.8231	2.1359	2.1359
C3	1.5003	2.5810		3.9298	2.3990	2.8095	1.0886	4.7105	1.0931	1.0931	4.2270	4.2270
C4	2.5810	1.5003	3.9298		2.8095	2.3990	4.7105	1.0886	4.2270	4.2270	1.0931	1.0931
O5	1.2053	2.3802	2.3990	2.8095		3.4429	2.5540	3.8802	3.1069	3.1069	2.7596	2.7596
O6	2.3802	1.2053	2.8095	2.3990	3.4429		3.8802	2.5540	2.7596	2.7596	3.1069	3.1069
H7	2.1321	3.5068	1.0886	4.7105	2.5540	3.8802		5.5950	1.7933	1.7933	4.8762	4.8762
H8	3.5068	2.1321	4.7105	1.0886	3.8802	2.5540	5.5950		4.8762	4.8762	1.7933	1.7933
H9	2.1359	2.8231	1.0931	4.2270	3.1069	2.7596	1.7933	4.8762		1.7458	4.4310	4.7626
H10	2.1359	2.8231	1.0931	4.2270	3.1069	2.7596	1.7933	4.8762	1.7458		4.7626	4.4310
H11	2.8231	2.1359	4.2270	1.0931	2.7596	3.1069	4.8762	1.7933	4.4310	4.7626		1.7458
H12	2.8231	2.1359	4.2270	1.0931	2.7596	3.1069	4.8762	1.7933	4.7626	4.4310	1.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.974	C1	C2	O6	119.467
C1	C3	H7	109.858	C1	C3	H9	109.898
C1	C3	H10	109.898	C2	C1	C3	115.974
C2	C1	O5	119.467	C2	C4	H8	109.858
C2	C4	H11	109.898	C2	C4	H12	109.898
C3	C1	O5	124.559	C4	C2	O6	124.559
H7	C3	H9	110.567	H7	C3	H10	110.567
H8	C4	H11	110.567	H8	C4	H12	110.567
H9	C3	H10	105.987	H11	C4	H12	105.987

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

using model chemistry: mPW1PW91/6-31G(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	0.303
2	C	0.303
3	C	-0.546
4	C	-0.546
5	O	-0.294
6	O	-0.294
7	H	0.170
8	H	0.170
9	H	0.184
10	H	0.184
11	H	0.184
12	H	0.184

	x	y	z
x	8.128	0.189	0.000
y	0.189	7.614	0.000
z	0.000	0.000	5.002

<r²>	161.321
(<r²>)^1/2	12.701

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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