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	hartrees
Energy at 0K	-210.271370
Energy at 298.15K	-210.278574
HF Energy	-210.271370
Nuclear repulsion energy	155.330546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3029	10.90
2	A'	2982	2954	14.74
3	A'	2965	2937	10.08
4	A'	2955	2927	2.30
5	A'	2316	2294	19.20
6	A'	1431	1418	13.59
7	A'	1415	1402	1.86
8	A'	1384	1371	5.51
9	A'	1348	1335	7.20
10	A'	1324	1312	2.70
11	A'	1243	1231	0.61
12	A'	1092	1082	4.19
13	A'	1065	1055	0.15
14	A'	979	969	1.75
15	A'	871	862	3.14
16	A'	532	527	0.74
17	A'	342	339	0.03
18	A'	159	157	6.33
19	A"	3041	3013	20.66
20	A"	3018	2990	0.08
21	A"	2989	2961	0.02
22	A"	1422	1408	11.70
23	A"	1268	1256	0.00
24	A"	1201	1189	0.02
25	A"	1074	1064	0.48
26	A"	835	827	0.21
27	A"	718	711	6.01
28	A"	385	381	0.28
29	A"	249	247	0.01
30	A"	98	97	4.87

Atom	x (Å)	y (Å)	z (Å)
N1	-2.581	0.379	0.000
C2	-1.432	0.497	0.000
C3	0.000	0.616	0.000
C4	0.710	-0.725	0.000
C5	2.203	-0.548	0.000
H6	0.305	1.205	0.882
H7	0.305	1.205	-0.882
H8	0.386	-1.302	0.880
H9	0.386	-1.302	-0.880
H10	2.725	-1.515	0.000
H11	2.539	0.010	0.887
H12	2.539	0.010	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1551	2.5923	3.4717	4.8738	3.1293	3.1293	3.5225	3.5225	5.6337	5.2095	5.2095
C2	1.1551		1.4373	2.4665	3.7830	2.0732	2.0732	2.7053	2.7053	4.6180	4.0980	4.0980
C3	2.5923	1.4373		1.5172	2.4918	1.1039	1.1039	2.1450	2.1450	3.4584	2.7565	2.7565
C4	3.4717	2.4665	1.5172		1.5039	2.1604	2.1604	1.1008	1.1008	2.1637	2.1616	2.1616
C5	4.8738	3.7830	2.4918	1.5039		2.7303	2.7303	2.1551	2.1551	1.0979	1.1007	1.1007
H6	3.1293	2.0732	1.1039	2.1604	2.7303		1.7641	2.5084	3.0654	3.7452	2.5329	3.0896
H7	3.1293	2.0732	1.1039	2.1604	2.7303	1.7641		3.0654	2.5084	3.7452	3.0896	2.5329
H8	3.5225	2.7053	2.1450	1.1008	2.1551	2.5084	3.0654		1.7598	2.5073	2.5211	3.0787
H9	3.5225	2.7053	2.1450	1.1008	2.1551	3.0654	2.5084	1.7598		2.5073	3.0787	2.5211
H10	5.6337	4.6180	3.4584	2.1637	1.0979	3.7452	3.7452	2.5073	2.5073		1.7740	1.7740
H11	5.2095	4.0980	2.7565	2.1616	1.1007	2.5329	3.0896	2.5211	3.0787	1.7740		1.7742
H12	5.2095	4.0980	2.7565	2.1616	1.1007	3.0896	2.5329	3.0787	2.5211	1.7740	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.868	C2	C3	C4	113.168
C2	C3	H6	108.636	C2	C3	H7	108.636
C3	C4	C5	111.139	C3	C4	H8	109.001
C3	C4	H9	109.001	C4	C3	H6	110.028
C4	C3	H7	110.028	C4	C5	H10	111.578
C4	C5	H11	111.244	C4	C5	H12	111.244
C5	C4	H8	110.711	C5	C4	H9	110.711
H6	C3	H7	106.085	H8	C4	H9	106.131
H10	C5	H11	107.582	H10	C5	H12	107.582
H11	C5	H12	107.404

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: LSDA/aug-cc-pVTZ

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	-0.616
2	C	0.258
3	C	-0.069
4	C	-0.156
5	C	-0.692
6	H	0.203
7	H	0.203
8	H	0.154
9	H	0.154
10	H	0.164
11	H	0.199
12	H	0.199

	x	y	z	Total
	4.331	0.019	0.000	4.331
CHELPG
AIM
ESP

	x	y	z
x	10.959	-0.360	0.000
y	-0.360	7.430	0.000
z	0.000	0.000	6.881

<r²>	156.622
(<r²>)^1/2	12.515

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)