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	hartrees
Energy at 0K	-306.262706
Energy at 298.15K	-306.268803
Nuclear repulsion energy	224.999183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	3063	0.00
2	A_g	3071	2941	0.00
3	A_g	1734	1661	0.00
4	A_g	1495	1431	0.00
5	A_g	1442	1381	0.00
6	A_g	1320	1264	0.00
7	A_g	1043	999	0.00
8	A_g	705	675	0.00
9	A_g	540	517	0.00
10	A_g	372	356	0.00
11	A_u	3144	3011	3.73
12	A_u	1500	1436	32.01
13	A_u	1001	959	10.39
14	A_u	366	350	3.49
15	A_u	108	103	0.59
16	A_u	56	54	12.42
17	B_g	3144	3011	0.00
18	B_g	1504	1441	0.00
19	B_g	1095	1049	0.00
20	B_g	643	616	0.00
21	B_g	96	92	0.00
22	B_u	3199	3064	12.42
23	B_u	3071	2941	0.11
24	B_u	1730	1657	160.96
25	B_u	1498	1434	38.22
26	B_u	1439	1379	98.04
27	B_u	1173	1124	93.67
28	B_u	956	916	14.83
29	B_u	550	527	36.49
30	B_u	244	234	18.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.067	0.763	0.000
C2	0.067	-0.763	0.000
C3	1.200	1.560	0.000
C4	-1.200	-1.560	0.000
O5	-1.200	1.266	0.000
O6	1.200	-1.266	0.000
H7	0.967	2.626	0.000
H8	-0.967	-2.626	0.000
H9	1.810	1.310	0.876
H10	1.810	1.310	-0.876
H11	-1.810	-1.310	0.876
H12	-1.810	-1.310	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5318	1.4970	2.5849	1.2403	2.3923	2.1302	3.5060	2.1419	2.1419	2.8465	2.8465
C2	1.5318		2.5849	1.4970	2.3923	1.2403	3.5060	2.1302	2.8465	2.8465	2.1419	2.1419
C3	1.4970	2.5849		3.9370	2.4187	2.8264	1.0907	4.7135	1.0959	1.0959	4.2504	4.2504
C4	2.5849	1.4970	3.9370		2.8264	2.4187	4.7135	1.0907	4.2504	4.2504	1.0959	1.0959
O5	1.2403	2.3923	2.4187	2.8264		3.4895	2.5583	3.8987	3.1353	3.1353	2.7884	2.7884
O6	2.3923	1.2403	2.8264	2.4187	3.4895		3.8987	2.5583	2.7884	2.7884	3.1353	3.1353
H7	2.1302	3.5060	1.0907	4.7135	2.5583	3.8987		5.5959	1.7911	1.7911	4.8955	4.8955
H8	3.5060	2.1302	4.7135	1.0907	3.8987	2.5583	5.5959		4.8955	4.8955	1.7911	1.7911
H9	2.1419	2.8465	1.0959	4.2504	3.1353	2.7884	1.7911	4.8955		1.7515	4.4684	4.7994
H10	2.1419	2.8465	1.0959	4.2504	3.1353	2.7884	1.7911	4.8955	1.7515		4.7994	4.4684
H11	2.8465	2.1419	4.2504	1.0959	2.7884	3.1353	4.8955	1.7911	4.4684	4.7994		1.7515
H12	2.8465	2.1419	4.2504	1.0959	2.7884	3.1353	4.8955	1.7911	4.7994	4.4684	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.173	C1	C2	O6	118.939
C1	C3	H7	109.818	C1	C3	H9	110.439
C1	C3	H10	110.439	C2	C1	C3	117.173
C2	C1	O5	118.939	C2	C4	H8	109.818
C2	C4	H11	110.439	C2	C4	H12	110.439
C3	C1	O5	123.887	C4	C2	O6	123.887
H7	C3	H9	109.997	H7	C3	H10	109.997
H8	C4	H11	109.997	H8	C4	H12	109.997
H9	C3	H10	106.093	H11	C4	H12	106.093

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

using model chemistry: B3PW91/6-31G

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	0.312
2	C	0.312
3	C	-0.541
4	C	-0.541
5	O	-0.392
6	O	-0.392
7	H	0.200
8	H	0.200
9	H	0.210
10	H	0.210
11	H	0.210
12	H	0.210

	x	y	z
x	8.086	-0.216	0.000
y	-0.216	6.905	0.000
z	0.000	0.000	4.465

<r²>	163.565
(<r²>)^1/2	12.789

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

using model chemistry: B3PW91/6-31G

States and conformations

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