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	hartrees
Energy at 0K	-211.242515
Energy at 298.15K	-211.249690
HF Energy	-211.242515
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3014	33.66
2	A'	3010	2951	30.29
3	A'	2991	2933	25.75
4	A'	2990	2931	3.81
5	A'	2291	2247	9.23
6	A'	1510	1480	4.58
7	A'	1494	1465	1.21
8	A'	1469	1440	2.41
9	A'	1416	1388	1.19
10	A'	1371	1344	3.44
11	A'	1292	1267	3.08
12	A'	1100	1078	3.79
13	A'	1030	1010	0.43
14	A'	944	926	1.05
15	A'	870	853	1.82
16	A'	521	511	0.88
17	A'	346	339	0.02
18	A'	160	157	5.65
19	A"	3070	3010	64.30
20	A"	3047	2987	0.30
21	A"	3026	2966	1.70
22	A"	1504	1474	7.37
23	A"	1317	1291	0.02
24	A"	1250	1226	0.04
25	A"	1119	1097	0.30
26	A"	869	852	0.17
27	A"	740	725	4.13
28	A"	378	370	0.32
29	A"	248	243	0.00
30	A"	93	91	4.00

Atom	x (Å)	y (Å)	z (Å)
N1	-2.623	0.367	0.000
C2	-1.461	0.504	0.000
C3	0.000	0.639	0.000
C4	0.723	-0.728	0.000
C5	2.246	-0.560	0.000
H6	0.298	1.226	0.884
H7	0.298	1.226	-0.884
H8	0.401	-1.301	0.883
H9	0.401	-1.301	-0.883
H10	2.746	-1.538	0.000
H11	2.586	-0.008	0.890
H12	2.586	-0.008	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1701	2.6373	3.5204	4.9569	3.1706	3.1706	3.5648	3.5648	5.6974	5.2977	5.2977
C2	1.1701		1.4674	2.5076	3.8571	2.0968	2.0968	2.7397	2.7397	4.6770	4.1751	4.1751
C3	2.6373	1.4674		1.5465	2.5462	1.1018	1.1018	2.1687	2.1687	3.5048	2.8100	2.8100
C4	3.5204	2.5076	1.5465		1.5330	2.1861	2.1861	1.1001	1.1001	2.1798	2.1869	2.1869
C5	4.9569	3.8571	2.5462	1.5330		2.7864	2.7864	2.1754	2.1754	1.0990	1.1007	1.1007
H6	3.1706	2.0968	1.1018	2.1861	2.7864		1.7675	2.5286	3.0845	3.7966	2.5989	3.1462
H7	3.1706	2.0968	1.1018	2.1861	2.7864	1.7675		3.0845	2.5286	3.7966	3.1462	2.5989
H8	3.5648	2.7397	2.1687	1.1001	2.1754	2.5286	3.0845		1.7653	2.5168	2.5387	3.0960
H9	3.5648	2.7397	2.1687	1.1001	2.1754	3.0845	2.5286	1.7653		2.5168	3.0960	2.5387
H10	5.6974	4.6770	3.5048	2.1798	1.0990	3.7966	3.7966	2.5168	2.5168		1.7779	1.7779
H11	5.2977	4.1751	2.8100	2.1869	1.1007	2.5989	3.1462	2.5387	3.0960	1.7779		1.7790
H12	5.2977	4.1751	2.8100	2.1869	1.1007	3.1462	2.5989	3.0960	2.5387	1.7779	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	176.327	C2	C3	C4	112.544
C2	C3	H6	108.315	C2	C3	H7	108.315
C3	C4	C5	111.629	C3	C4	H8	108.950
C3	C4	H9	108.950	C4	C3	H6	110.289
C4	C3	H7	110.289	C4	C5	H10	110.764
C4	C5	H11	111.181	C4	C5	H12	111.181
C5	C4	H8	110.269	C5	C4	H9	110.269
H6	C3	H7	106.897	H8	C4	H9	106.630
H10	C5	H11	107.812	H10	C5	H12	107.812
H11	C5	H12	107.943

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B97D3/6-31G*

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	-0.471
2	C	0.353
3	C	-0.351
4	C	-0.269
5	C	-0.459
6	H	0.195
7	H	0.195
8	H	0.167
9	H	0.167
10	H	0.164
11	H	0.155
12	H	0.155

	x	y	z	Total
	4.032	0.073	0.000	4.033
CHELPG
AIM
ESP

	x	y	z
x	9.218	-0.262	0.000
y	-0.262	5.754	0.000
z	0.000	0.000	5.410

<r²>	160.368
(<r²>)^1/2	12.664

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)