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	hartrees
Energy at 0K	-211.148007
Energy at 298.15K	-211.155305
HF Energy	-211.148007
Nuclear repulsion energy	154.188368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3014	21.86
2	A'	3084	2943	21.99
3	A'	3067	2927	1.45
4	A'	3064	2924	18.59
5	A'	2397	2288	12.32
6	A'	1517	1448	6.66
7	A'	1503	1434	1.55
8	A'	1475	1408	3.77
9	A'	1430	1364	3.18
10	A'	1396	1332	2.70
11	A'	1305	1246	1.28
12	A'	1125	1074	3.99
13	A'	1073	1024	0.14
14	A'	982	937	1.71
15	A'	894	853	2.34
16	A'	539	515	0.99
17	A'	351	335	0.08
18	A'	166	159	6.12
19	A"	3149	3005	42.16
20	A"	3128	2985	0.28
21	A"	3108	2966	0.31
22	A"	1511	1442	8.99
23	A"	1333	1272	0.01
24	A"	1263	1205	0.03
25	A"	1130	1078	0.41
26	A"	877	837	0.15
27	A"	748	713	5.07
28	A"	398	380	0.44
29	A"	252	241	0.01
30	A"	100	95	4.24

Atom	x (Å)	y (Å)	z (Å)
N1	-2.606	0.385	0.000
C2	-1.453	0.500	0.000
C3	0.000	0.627	0.000
C4	0.719	-0.728	0.000
C5	2.231	-0.560	0.000
H6	0.294	1.213	0.879
H7	0.294	1.213	-0.879
H8	0.400	-1.300	0.877
H9	0.400	-1.300	-0.877
H10	2.732	-1.532	0.000
H11	2.571	-0.011	0.884
H12	2.571	-0.011	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1592	2.6175	3.5061	4.9287	3.1417	3.1417	3.5558	3.5558	5.6719	5.2673	5.2673
C2	1.1592		1.4583	2.4949	3.8335	2.0814	2.0814	2.7284	2.7284	4.6523	4.1517	4.1517
C3	2.6175	1.4583		1.5339	2.5274	1.0968	1.0968	2.1553	2.1553	3.4823	2.7930	2.7930
C4	3.5061	2.4949	1.5339		1.5216	2.1731	2.1731	1.0952	1.0952	2.1680	2.1744	2.1744
C5	4.9287	3.8335	2.5274	1.5216		2.7698	2.7698	2.1615	2.1615	1.0932	1.0952	1.0952
H6	3.1417	2.0814	1.0968	2.1731	2.7698		1.7584	2.5161	3.0687	3.7756	2.5858	3.1299
H7	3.1417	2.0814	1.0968	2.1731	2.7698	1.7584		3.0687	2.5161	3.7756	3.1299	2.5858
H8	3.5558	2.7284	2.1553	1.0952	2.1615	2.5161	3.0687		1.7550	2.5028	2.5256	3.0794
H9	3.5558	2.7284	2.1553	1.0952	2.1615	3.0687	2.5161	1.7550		2.5028	3.0794	2.5256
H10	5.6719	4.6523	3.4823	2.1680	1.0932	3.7756	3.7756	2.5028	2.5028		1.7667	1.7667
H11	5.2673	4.1517	2.7930	2.1744	1.0952	2.5858	3.1299	2.5256	3.0794	1.7667		1.7686
H12	5.2673	4.1517	2.7930	2.1744	1.0952	3.1299	2.5858	3.0794	2.5256	1.7667	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.250	C2	C3	C4	112.953
C2	C3	H6	108.262	C2	C3	H7	108.262
C3	C4	C5	111.616	C3	C4	H8	108.980
C3	C4	H9	108.980	C4	C3	H6	110.286
C4	C3	H7	110.286	C4	C5	H10	110.955
C4	C5	H11	111.348	C4	C5	H12	111.348
C5	C4	H8	110.314	C5	C4	H9	110.314
H6	C3	H7	106.559	H8	C4	H9	106.488
H10	C5	H11	107.660	H10	C5	H12	107.660
H11	C5	H12	107.690

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HSEh1PBE/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	N	-0.479
2	C	0.337
3	C	-0.297
4	C	-0.249
5	C	-0.396
6	H	0.181
7	H	0.181
8	H	0.153
9	H	0.153
10	H	0.144
11	H	0.136
12	H	0.136

	x	y	z	Total
	4.101	0.049	0.000	4.101
CHELPG
AIM
ESP

	x	y	z
x	8.947	-0.258	0.000
y	-0.258	5.697	0.000
z	0.000	0.000	5.381

<r²>	158.790
(<r²>)^1/2	12.601

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)