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	hartrees
Energy at 0K	-43.310034
Energy at 298.15K	-43.318390
Nuclear repulsion energy	96.102252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3018	44.14
2	A'	3098	2966	19.65
3	A'	3068	2937	30.72
4	A'	3055	2924	27.50
5	A'	2926	2801	156.99
6	A'	1837	1758	178.67
7	A'	1499	1435	8.68
8	A'	1479	1415	3.76
9	A'	1447	1385	16.82
10	A'	1413	1352	14.98
11	A'	1398	1338	7.09
12	A'	1391	1332	13.27
13	A'	1281	1226	4.14
14	A'	1129	1081	9.65
15	A'	1064	1019	0.03
16	A'	954	913	4.85
17	A'	862	825	8.98
18	A'	685	656	12.53
19	A'	332	318	0.70
20	A'	159	152	9.33
21	A"	3158	3023	83.60
22	A"	3134	3000	0.25
23	A"	3092	2959	13.60
24	A"	1495	1431	9.19
25	A"	1292	1237	0.32
26	A"	1226	1174	0.40
27	A"	1120	1072	0.00
28	A"	925	885	0.10
29	A"	752	720	1.91
30	A"	641	614	8.46
31	A"	241	231	0.01
32	A"	170	162	2.55
33	A"	54	52	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.297	-0.347	0.000
H2	2.834	-1.309	0.000
H3	2.621	0.218	0.890
H4	2.621	0.218	-0.890
C5	0.773	-0.564	0.000
H6	0.469	-1.155	-0.879
H7	0.469	-1.155	0.879
C8	0.000	0.763	0.000
H9	0.258	1.385	0.878
H10	0.258	1.385	-0.878
C11	-1.513	0.596	0.000
H12	-2.098	1.552	0.000
O13	-2.096	-0.478	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.1015	1.1032	1.1032	1.5393	2.1828	2.1828	2.5508	2.8153	2.8153	3.9250	4.7879	4.3950
H2	1.1015		1.7802	1.7802	2.1920	2.5280	2.5280	3.5104	3.8289	3.8289	4.7464	5.7021	5.0001
H3	1.1032	1.7802		1.7805	2.1953	3.1055	2.5523	2.8209	2.6348	3.1731	4.2457	4.9842	4.8505
H4	1.1032	1.7802	1.7805		2.1953	2.5523	3.1055	2.8209	3.1731	2.6348	4.2457	4.9842	4.8505
C5	1.5393	2.1920	2.1953	2.1953		1.1016	1.1016	1.5351	2.1983	2.1983	2.5633	3.5665	2.8703
H6	2.1828	2.5280	3.1055	2.5523	1.1016		1.7577	2.1604	3.0950	2.5481	2.7867	3.8326	2.7949
H7	2.1828	2.5280	2.5523	3.1055	1.1016	1.7577		2.1604	2.5481	3.0950	2.7867	3.8326	2.7949
C8	2.5508	3.5104	2.8209	2.8209	1.5351	2.1604	2.1604		1.1066	1.1066	1.5224	2.2419	2.4357
H9	2.8153	3.8289	2.6348	3.1731	2.1983	3.0950	2.5481	1.1066		1.7557	2.1288	2.5205	3.1280
H10	2.8153	3.8289	3.1731	2.6348	2.1983	2.5481	3.0950	1.1066	1.7557		2.1288	2.5205	3.1280
C11	3.9250	4.7464	4.2457	4.2457	2.5633	2.7867	2.7867	1.5224	2.1288	2.1288		1.1209	1.2217
H12	4.7879	5.7021	4.9842	4.9842	3.5665	3.8326	3.8326	2.2419	2.5205	2.5205	1.1209		2.0297
O13	4.3950	5.0001	4.8505	4.8505	2.8703	2.7949	2.7949	2.4357	3.1280	3.1280	1.2217	2.0297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.390	C1	C5	H7	110.390
C1	C5	C8	112.134	H2	C1	H3	107.693
H2	C1	H4	107.693	H2	C1	C5	111.123
H3	C1	H4	107.595	H3	C1	C5	111.279
H4	C1	C5	111.279	C5	C8	H9	111.615
C5	C8	H10	111.615	C5	C8	C11	113.938
H6	C5	H7	105.843	H6	C5	C8	108.936
H7	C5	C8	108.936	C8	C11	H12	115.178
C8	C11	O13	124.790	H9	C8	H10	104.980
H9	C8	C11	107.078	H10	C8	C11	107.078
H12	C11	O13	120.033

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B1B95/CEP-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	-0.419
2	H	0.179
3	H	0.124
4	H	0.124
5	C	-0.230
6	H	0.138
7	H	0.138
8	C	-0.130
9	H	0.135
10	H	0.135
11	C	-0.280
12	H	0.169
13	O	-0.086

	x	y	z	Total
	1.838	2.112	0.000	2.799
CHELPG
AIM
ESP

	x	y	z
x	7.811	0.009	0.000
y	0.009	6.617	0.000
z	0.000	0.000	5.128

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)