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	hartrees
Energy at 0K	-211.281120
Energy at 298.15K	-211.288411
HF Energy	-211.281120
Nuclear repulsion energy	154.254663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3036	20.41
2	A'	3086	2966	21.25
3	A'	3074	2955	1.00
4	A'	3063	2944	21.85
5	A'	2398	2305	12.46
6	A'	1483	1426	6.40
7	A'	1469	1412	0.90
8	A'	1443	1387	3.89
9	A'	1406	1351	2.19
10	A'	1380	1326	2.59
11	A'	1286	1236	3.41
12	A'	1119	1076	2.09
13	A'	1080	1038	0.13
14	A'	985	947	1.69
15	A'	891	856	2.08
16	A'	537	516	0.90
17	A'	344	330	0.07
18	A'	164	158	5.34
19	A"	3151	3028	40.09
20	A"	3132	3010	0.15
21	A"	3113	2993	0.04
22	A"	1472	1415	8.21
23	A"	1317	1266	0.01
24	A"	1245	1197	0.00
25	A"	1114	1071	0.23
26	A"	867	833	0.22
27	A"	746	717	4.44
28	A"	396	380	0.20
29	A"	251	241	0.04
30	A"	101	97	3.82

Atom	x (Å)	y (Å)	z (Å)
N1	-2.605	0.380	0.000
C2	-1.452	0.498	0.000
C3	0.000	0.626	0.000
C4	0.720	-0.723	0.000
C5	2.229	-0.558	0.000
H6	0.290	1.216	0.882
H7	0.290	1.216	-0.882
H8	0.399	-1.299	0.880
H9	0.399	-1.299	-0.880
H10	2.732	-1.533	0.000
H11	2.572	-0.006	0.887
H12	2.572	-0.006	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1584	2.6161	3.5030	4.9233	3.1393	3.1393	3.5515	3.5515	5.6685	5.2657	5.2657
C2	1.1584		1.4577	2.4921	3.8291	2.0804	2.0804	2.7256	2.7256	4.6504	4.1510	4.1510
C3	2.6161	1.4577		1.5292	2.5233	1.1001	1.1001	2.1532	2.1532	3.4813	2.7926	2.7926
C4	3.5030	2.4921	1.5292		1.5175	2.1737	2.1737	1.0991	1.0991	2.1681	2.1745	2.1745
C5	4.9233	3.8291	2.5233	1.5175		2.7719	2.7719	2.1611	2.1611	1.0970	1.0992	1.0992
H6	3.1393	2.0804	1.1001	2.1737	2.7719		1.7631	2.5176	3.0725	3.7810	2.5886	3.1350
H7	3.1393	2.0804	1.1001	2.1737	2.7719	1.7631		3.0725	2.5176	3.7810	3.1350	2.5886
H8	3.5515	2.7256	2.1532	1.0991	2.1611	2.5176	3.0725		1.7593	2.5039	2.5279	3.0840
H9	3.5515	2.7256	2.1532	1.0991	2.1611	3.0725	2.5176	1.7593		2.5039	3.0840	2.5279
H10	5.6685	4.6504	3.4813	2.1681	1.0970	3.7810	3.7810	2.5039	2.5039		1.7725	1.7725
H11	5.2657	4.1510	2.7926	2.1745	1.0992	2.5886	3.1350	2.5279	3.0840	1.7725		1.7737
H12	5.2657	4.1510	2.7926	2.1745	1.0992	3.1350	2.5886	3.0840	2.5279	1.7725	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.172	C2	C3	C4	113.072
C2	C3	H6	108.033	C2	C3	H7	108.033
C3	C4	C5	111.828	C3	C4	H8	108.919
C3	C4	H9	108.919	C4	C3	H6	110.468
C4	C3	H7	110.468	C4	C5	H10	111.024
C4	C5	H11	111.402	C4	C5	H12	111.402
C5	C4	H8	110.339	C5	C4	H9	110.339
H6	C3	H7	106.511	H8	C4	H9	106.328
H10	C5	H11	107.623	H10	C5	H12	107.623
H11	C5	H12	107.577

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B1B95/cc-pVDZ

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	-0.127
2	C	-0.092
3	C	-0.010
4	C	-0.092
5	C	-0.044
6	H	0.076
7	H	0.076
8	H	0.049
9	H	0.049
10	H	0.041
11	H	0.037
12	H	0.037

	x	y	z	Total
	3.978	0.039	0.000	3.979
CHELPG
AIM
ESP

	x	y	z
x	9.137	-0.279	0.000
y	-0.279	5.972	0.000
z	0.000	0.000	5.557

<r²>	158.578
(<r²>)^1/2	12.593

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)