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	hartrees
Energy at 0K	-156.331456
Energy at 298.15K	-156.339300
HF Energy	-156.331456
Nuclear repulsion energy	117.433212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3120	10.67
2	A	3084	3027	1.15
3	A	3083	3026	18.67
4	A	3072	3014	27.48
5	A	3063	3006	13.96
6	A	3015	2958	8.44
7	A	2988	2932	22.69
8	A	2960	2905	18.71
9	A	1712	1680	10.40
10	A	1453	1426	7.35
11	A	1440	1413	8.57
12	A	1419	1393	5.27
13	A	1394	1368	2.85
14	A	1354	1329	4.62
15	A	1294	1270	0.65
16	A	1259	1236	1.08
17	A	1238	1215	0.12
18	A	1166	1144	0.52
19	A	1069	1049	2.58
20	A	1035	1015	1.90
21	A	993	975	10.29
22	A	946	928	5.46
23	A	891	874	41.36
24	A	861	845	3.15
25	A	769	755	4.89
26	A	640	628	9.74
27	A	426	418	0.84
28	A	302	296	0.44
29	A	236	231	0.03
30	A	109	107	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.707	-0.237	-0.293
C2	0.534	0.515	0.307
C3	-0.704	-0.304	0.329
C4	-1.848	0.022	-0.269
H5	-0.635	-1.260	0.871
H6	1.503	-0.514	-1.340
H7	2.631	0.364	-0.271
H8	1.904	-1.172	0.261
H9	0.792	0.819	1.341
H10	0.345	1.450	-0.253
H11	-1.947	0.963	-0.823
H12	-2.730	-0.626	-0.230

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5170	2.4908	3.5653	2.8081	1.1023	1.1020	1.1038	2.1497	2.1683	3.8826	4.4544
C2	1.5170		1.4843	2.5003	2.1989	2.1702	2.1804	2.1736	1.1084	1.1059	2.7628	3.4988
C3	2.4908	1.4843		1.3316	1.1015	2.7747	3.4535	2.7497	2.1270	2.1247	2.1160	2.1259
C4	3.5653	2.5003	1.3316		2.1013	3.5592	4.4925	3.9735	3.1939	2.6178	1.0971	1.0943
H5	2.8081	2.1989	1.1015	2.1013		3.1645	3.8218	2.6130	2.5653	3.0931	3.0879	2.4498
H6	1.1023	2.1702	2.7747	3.5592	3.1645		1.7844	1.7762	3.0773	2.5255	3.7882	4.3773
H7	1.1020	2.1804	3.4535	4.4925	3.8218	1.7844		1.7799	2.4875	2.5305	4.6496	5.4513
H8	1.1038	2.1736	2.7497	3.9735	2.6130	1.7762	1.7799		2.5233	3.0929	4.5348	4.6917
H9	2.1497	1.1084	2.1270	3.1939	2.5653	3.0773	2.4875	2.5233		1.7714	3.4940	4.1182
H10	2.1683	1.1059	2.1247	2.6178	3.0931	2.5255	2.5305	3.0929	1.7714		2.4117	3.7102
H11	3.8826	2.7628	2.1160	1.0971	3.0879	3.7882	4.6496	4.5348	3.4940	2.4117		1.8685
H12	4.4544	3.4988	2.1259	1.0943	2.4498	4.3773	5.4513	4.6917	4.1182	3.7102	1.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.174	C1	C2	H9	108.940
C1	C2	H10	110.544	C2	C1	H6	110.900
C2	C1	H7	111.737	C2	C1	H8	111.086
C2	C3	C4	125.134	C2	C3	H5	115.707
C3	C2	H9	109.388	C3	C2	H10	109.355
C3	C4	H11	120.903	C3	C4	H12	122.096
C4	C3	H5	119.145	H6	C1	H7	108.094
H6	C1	H8	107.243	H7	C1	H8	107.590
H9	C2	H10	106.259	H11	C4	H12	117.000

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

using model chemistry: LSDA/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	C	-0.427
2	C	-0.293
3	C	-0.022
4	C	-0.309
5	H	0.107
6	H	0.150
7	H	0.140
8	H	0.140
9	H	0.144
10	H	0.131
11	H	0.116
12	H	0.123

	x	y	z	Total
	0.383	0.014	0.099	0.396
CHELPG
AIM
ESP

	x	y	z
x	8.558	0.049	0.943
y	0.049	5.857	-0.665
z	0.943	-0.665	5.199

<r²>	101.667
(<r²>)^1/2	10.083

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

using model chemistry: LSDA/6-31G**

States and conformations

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