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	hartrees
Energy at 0K	-156.262979
Energy at 298.15K	-156.270989
HF Energy	-156.262979
Nuclear repulsion energy	117.317109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3121	17.35
2	A	3180	3042	3.12
3	A	3169	3032	30.66
4	A	3162	3025	20.41
5	A	3150	3014	24.33
6	A	3115	2980	4.11
7	A	3076	2943	23.38
8	A	3069	2936	20.17
9	A	1738	1663	8.20
10	A	1570	1502	7.60
11	A	1562	1495	9.13
12	A	1541	1475	6.88
13	A	1508	1442	2.38
14	A	1454	1391	6.15
15	A	1372	1313	0.49
16	A	1360	1301	0.58
17	A	1330	1273	0.09
18	A	1230	1177	0.09
19	A	1124	1076	4.53
20	A	1055	1009	11.00
21	A	1036	991	4.97
22	A	1019	975	2.22
23	A	981	939	61.50
24	A	872	834	2.18
25	A	820	785	5.48
26	A	669	640	13.34
27	A	444	425	0.72
28	A	325	311	0.88
29	A	228	219	0.02
30	A	102	97	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.701	-0.281	-0.290
C2	0.541	0.557	0.283
C3	-0.717	-0.261	0.380
C4	-1.834	-0.008	-0.291
H5	-0.664	-1.126	1.037
H6	1.453	-0.625	-1.296
H7	2.621	0.306	-0.337
H8	1.884	-1.158	0.336
H9	0.821	0.922	1.278
H10	0.363	1.430	-0.352
H11	-1.912	0.846	-0.956
H12	-2.711	-0.637	-0.203

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5413	2.5089	3.5453	2.8402	1.0922	1.0929	1.0936	2.1638	2.1727	3.8426	4.4274
C2	1.5413		1.5038	2.5081	2.2032	2.1734	2.1850	2.1794	1.0964	1.0941	2.7633	3.4988
C3	2.5089	1.5038		1.3275	1.0877	2.7659	3.4611	2.7518	2.1381	2.1359	2.1066	2.1118
C4	3.5453	2.5081	1.3275		2.0938	3.4921	4.4667	3.9422	3.2213	2.6266	1.0849	1.0831
H5	2.8402	2.2032	1.0877	2.0938		3.1900	3.8380	2.6426	2.5412	3.0853	3.0690	2.4435
H6	1.0922	2.1734	2.7659	3.4921	3.1900		1.7761	1.7708	3.0698	2.5106	3.6881	4.3053
H7	1.0929	2.1850	3.4611	4.4667	3.8380	1.7761		1.7725	2.4959	2.5225	4.6072	5.4172
H8	1.0936	2.1794	2.7518	3.9422	2.6426	1.7708	1.7725		2.5195	3.0803	4.4830	4.6563
H9	2.1638	1.0964	2.1381	3.2213	2.5412	3.0698	2.4959	2.5195		1.7681	3.5307	4.1355
H10	2.1727	1.0941	2.1359	2.6266	3.0853	2.5106	2.5225	3.0803	1.7681		2.4253	3.7077
H11	3.8426	2.7633	2.1066	1.0849	3.0690	3.6881	4.6072	4.4830	3.5307	2.4253		1.8450
H12	4.4274	3.4988	2.1118	1.0831	2.4435	4.3053	5.4172	4.6563	4.1355	3.7077	1.8450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.948	C1	C2	H9	109.067
C1	C2	H10	109.901	C2	C1	H6	110.067
C2	C1	H7	110.943	C2	C1	H8	110.461
C2	C3	C4	124.590	C2	C3	H5	115.518
C3	C2	H9	109.631	C3	C2	H10	109.593
C3	C4	H11	121.348	C3	C4	H12	122.004
C4	C3	H5	119.876	H6	C1	H7	108.752
H6	C1	H8	108.219	H7	C1	H8	108.325
H9	C2	H10	107.636	H11	C4	H12	116.648

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

using model chemistry: B1B95/3-21G

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	-0.598
2	C	-0.487
3	C	-0.175
4	C	-0.410
5	H	0.204
6	H	0.216
7	H	0.207
8	H	0.205
9	H	0.223
10	H	0.216
11	H	0.196
12	H	0.201

	x	y	z	Total
	0.312	-0.002	0.053	0.317
CHELPG
AIM
ESP

	x	y	z
x	7.700	0.141	1.029
y	0.141	5.011	-0.739
z	1.029	-0.739	4.831

<r²>	101.504
(<r²>)^1/2	10.075

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

using model chemistry: B1B95/3-21G

States and conformations

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