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	hartrees
Energy at 0K	-211.339419
Energy at 298.15K	-211.346706
HF Energy	-211.339419
Nuclear repulsion energy	154.945011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3010	24.43
2	A'	3083	2951	22.00
3	A'	3069	2937	0.50
4	A'	3061	2929	19.87
5	A'	2398	2294	14.28
6	A'	1511	1446	9.78
7	A'	1498	1433	1.75
8	A'	1472	1408	4.48
9	A'	1421	1360	3.57
10	A'	1390	1330	2.82
11	A'	1304	1248	0.94
12	A'	1122	1074	2.90
13	A'	1067	1021	0.27
14	A'	977	935	1.65
15	A'	890	852	2.14
16	A'	540	517	1.03
17	A'	345	330	0.05
18	A'	165	158	6.27
19	A"	3141	3006	43.73
20	A"	3121	2987	0.32
21	A"	3104	2970	0.24
22	A"	1503	1439	9.74
23	A"	1331	1274	0.03
24	A"	1262	1207	0.03
25	A"	1130	1082	0.17
26	A"	876	838	0.16
27	A"	744	712	3.72
28	A"	393	376	0.25
29	A"	246	235	0.01
30	A"	96	92	4.57

Atom	x (Å)	y (Å)	z (Å)
N1	-2.590	0.388	0.000
C2	-1.447	0.501	0.000
C3	0.000	0.625	0.000
C4	0.713	-0.728	0.000
C5	2.221	-0.562	0.000
H6	0.292	1.207	0.876
H7	0.292	1.207	-0.876
H8	0.395	-1.296	0.874
H9	0.395	-1.296	-0.874
H10	2.719	-1.530	0.000
H11	2.559	-0.016	0.881
H12	2.559	-0.016	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1484	2.6009	3.4866	4.9039	3.1213	3.1213	3.5374	3.5374	5.6446	5.2398	5.2398
C2	1.1484		1.4525	2.4854	3.8191	2.0711	2.0711	2.7183	2.7183	4.6346	4.1347	4.1347
C3	2.6009	1.4525		1.5289	2.5180	1.0914	1.0914	2.1470	2.1470	3.4688	2.7813	2.7813
C4	3.4866	2.4854	1.5289		1.5170	2.1649	2.1649	1.0898	1.0898	2.1600	2.1660	2.1660
C5	4.9039	3.8191	2.5180	1.5170		2.7598	2.7598	2.1531	2.1531	1.0884	1.0902	1.0902
H6	3.1213	2.0711	1.0914	2.1649	2.7598		1.7518	2.5052	3.0557	3.7610	2.5760	3.1179
H7	3.1213	2.0711	1.0914	2.1649	2.7598	1.7518		3.0557	2.5052	3.7610	3.1179	2.5760
H8	3.5374	2.7183	2.1470	1.0898	2.1531	2.5052	3.0557		1.7475	2.4932	2.5147	3.0662
H9	3.5374	2.7183	2.1470	1.0898	2.1531	3.0557	2.5052	1.7475		2.4932	3.0662	2.5147
H10	5.6446	4.6346	3.4688	2.1600	1.0884	3.7610	3.7610	2.4932	2.4932		1.7589	1.7589
H11	5.2398	4.1347	2.7813	2.1660	1.0902	2.5760	3.1179	2.5147	3.0662	1.7589		1.7614
H12	5.2398	4.1347	2.7813	2.1660	1.0902	3.1179	2.5760	3.0662	2.5147	1.7589	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.226	C2	C3	C4	112.924
C2	C3	H6	108.164	C2	C3	H7	108.164
C3	C4	C5	111.524	C3	C4	H8	108.994
C3	C4	H9	108.994	C4	C3	H6	110.309
C4	C3	H7	110.309	C4	C5	H10	110.938
C4	C5	H11	111.304	C4	C5	H12	111.304
C5	C4	H8	110.299	C5	C4	H9	110.299
H6	C3	H7	106.746	H8	C4	H9	106.595
H10	C5	H11	107.678	H10	C5	H12	107.678
H11	C5	H12	107.766

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B1B95/TZVP

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	-0.108
2	C	-0.007
3	C	-0.274
4	C	-0.229
5	C	-0.352
6	H	0.159
7	H	0.159
8	H	0.138
9	H	0.138
10	H	0.140
11	H	0.118
12	H	0.118

	x	y	z	Total
	4.219	0.021	0.000	4.219
CHELPG
AIM
ESP

	x	y	z
x	9.744	-0.276	0.000
y	-0.276	6.361	0.000
z	0.000	0.000	5.984

<r²>	157.899
(<r²>)^1/2	12.566

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)