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	hartrees
Energy at 0K	-157.072363
Energy at 298.15K	-157.080329
HF Energy	-157.072363
Nuclear repulsion energy	117.552464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3106	15.10
2	A	3146	3023	3.20
3	A	3133	3011	31.60
4	A	3124	3002	28.58
5	A	3117	2996	26.54
6	A	3076	2956	6.93
7	A	3045	2926	28.69
8	A	3028	2910	22.34
9	A	1727	1660	13.37
10	A	1500	1441	6.54
11	A	1490	1432	6.88
12	A	1474	1417	4.76
13	A	1449	1393	2.60
14	A	1402	1347	2.82
15	A	1342	1290	1.21
16	A	1316	1265	0.98
17	A	1288	1237	0.11
18	A	1202	1155	0.43
19	A	1096	1053	3.86
20	A	1048	1007	3.99
21	A	1033	993	8.35
22	A	984	945	2.88
23	A	950	913	45.35
24	A	869	835	2.58
25	A	793	762	3.54
26	A	659	633	10.63
27	A	432	415	0.83
28	A	313	300	0.54
29	A	231	222	0.03
30	A	109	105	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.242	-0.292
C2	0.536	0.517	0.307
C3	-0.715	-0.298	0.333
C4	-1.849	0.020	-0.275
H5	-0.662	-1.230	0.894
H6	1.517	-0.516	-1.330
H7	2.626	0.361	-0.268
H8	1.913	-1.164	0.261
H9	0.790	0.815	1.331
H10	0.358	1.439	-0.253
H11	-1.945	0.937	-0.848
H12	-2.722	-0.620	-0.222

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5254	2.5106	3.5746	2.8349	1.0917	1.0917	1.0927	2.1467	2.1617	3.8863	4.4540
C2	1.5254		1.4930	2.5049	2.1979	2.1697	2.1726	2.1730	1.0963	1.0935	2.7690	3.4907
C3	2.5106	1.4930		1.3253	1.0890	2.7920	3.4574	2.7677	2.1209	2.1240	2.1052	2.1068
C4	3.5746	2.5049	1.3253		2.0822	3.5679	4.4876	3.9798	3.1900	2.6244	1.0855	1.0833
H5	2.8349	2.1979	1.0890	2.0822		3.1945	3.8325	2.6523	2.5456	3.0788	3.0615	2.4202
H6	1.0917	2.1697	2.7920	3.5679	3.1945		1.7680	1.7631	3.0625	2.5151	3.7854	4.3821
H7	1.0917	2.1726	3.4574	4.4876	3.8325	1.7680		1.7642	2.4759	2.5109	4.6435	5.4365
H8	1.0927	2.1730	2.7677	3.9798	2.6523	1.7631	1.7642		2.5140	3.0753	4.5306	4.6909
H9	2.1467	1.0963	2.1209	3.1900	2.5456	3.0625	2.4759	2.5140		1.7561	3.4993	4.0991
H10	2.1617	1.0935	2.1240	2.6244	3.0788	2.5151	2.5109	3.0753	1.7561		2.4318	3.7050
H11	3.8863	2.7690	2.1052	1.0855	3.0615	3.7854	4.6435	4.5306	3.4993	2.4318		1.8488
H12	4.4540	3.4907	2.1068	1.0833	2.4202	4.3821	5.4365	4.6909	4.0991	3.7050	1.8488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.554	C1	C2	H9	108.833
C1	C2	H10	110.173	C2	C1	H6	110.916
C2	C1	H7	111.149	C2	C1	H8	111.121
C2	C3	C4	125.336	C2	C3	H5	115.805
C3	C2	H9	109.027	C3	C2	H10	109.439
C3	C4	H11	121.356	C3	C4	H12	121.688
C4	C3	H5	118.854	H6	C1	H7	108.141
H6	C1	H8	107.633	H7	C1	H8	107.731
H9	C2	H10	106.631	H11	C4	H12	116.955

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: PBE1PBE/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	C	-0.297
2	C	-0.143
3	C	-0.098
4	C	-0.288
5	H	0.113
6	H	0.103
7	H	0.100
8	H	0.096
9	H	0.098
10	H	0.088
11	H	0.110
12	H	0.119

	x	y	z	Total
	0.387	0.051	0.105	0.404
CHELPG
AIM
ESP

	x	y	z
x	9.322	-0.110	0.775
y	-0.110	6.456	-0.425
z	0.775	-0.425	6.133

<r²>	102.155
(<r²>)^1/2	10.107

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)